Evaluation of Structural Isomers, Molecular Interactions, Reactivity Descriptors, and Vibrational Analysis of Tretinoin.

PubMed

Karthick, T; Tandon, Poonam; Singh, Swapnil

2017-01-01

Tretinoin is known to be a pharmaceutical drug for treating acne vulgaris, keratosis pilaris, and acute promyelocytic leukemia. In order to reveal the possible conformers of tretinoin, the energies of all the conformers through rotational bonds have been evaluated by systematic rotor search analysis. The intramolecular interactions ranging from strong hydrogen bonds to weak van der Waals forces present in tretinoin have been distinguished with the help of electron density mapping and wavefunction analysis. The global reactivity descriptors and Fukui functions of tretinoin have been calculated and discussed. The sites suitable for electrophilic attack and nucleophilic attack have been identified with the help of Hirshfeld partitioning. The vibrational spectroscopic signature of tretinoin and mixed mode band assignments have been elucidated with the help of experimental and simulated spectra.

Anharmonic Rovibrational Partition Functions for Fluxional Species at High Temperatures via Monte Carlo Phase Space Integrals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Jasper, Ahren W.; Gruey, Zackery B.; Harding, Lawrence B.

Monte Carlo phase space integration (MCPSI) is used to compute full dimensional and fully anharmonic, but classical, rovibrational partition functions for 22 small- and medium-sized molecules and radicals. Several of the species considered here feature multiple minima and low-frequency nonlocal motions, and efficiently sampling these systems is facilitated using curvilinear (stretch, bend, and torsion) coordinates. The curvilinear coordinate MCPSI method is demonstrated to be applicable to the treatment of fluxional species with complex rovibrational structures and as many as 21 fully coupled rovibrational degrees of freedom. Trends in the computed anharmonicity corrections are discussed. For many systems, rovibrational anharmonicities atmore » elevated temperatures are shown to vary consistently with the number of degrees of freedom and with temperature once rovibrational coupling and torsional anharmonicity are accounted for. Larger corrections are found for systems with complex vibrational structures, such as systems with multiple large-amplitude modes and/or multiple minima.« less

Quantum chemical study of conformational fingerprints in the photoelectron spectra and (e, 2e) electron momentum distributions of n-hexane.

PubMed

Morini, F; Knippenberg, S; Deleuze, M S; Hajgató, B

2010-04-01

The main purpose of the present work is to simulate from many-body quantum mechanical calculations the results of experimental studies of the valence electronic structure of n-hexane employing photoelectron spectroscopy (PES) and electron momentum spectroscopy (EMS). This study is based on calculations of the valence ionization spectra and spherically averaged (e, 2e) electron momentum distributions for each known conformer by means of one-particle Green's function [1p-GF] theory along with the third-order algebraic diagrammatic construction [ADC(3)] scheme and using Kohn-Sham orbitals derived from DFT calculations employing the Becke 3-parameters Lee-Yang-Parr (B3LYP) functional as approximations to Dyson orbitals. A first thermostatistical analysis of these spectra and momentum distributions employs recent estimations at the W1h level of conformational energy differences, by Gruzman et al. [J. Phys. Chem. A 2009, 113, 11974], and of correspondingly obtained conformer weights using MP2 geometrical, vibrational, and rotational data in thermostatistical calculations of partition functions beyond the level of the rigid rotor-harmonic oscillator approximation. Comparison is made with the results of a focal point analysis of these energy differences using this time B3LYP geometries and the corresponding vibrational and rotational partition functions in the thermostatistical analysis. Large differences are observed between these two thermochemical models, especially because of strong variations in the contributions of hindered rotations to relative entropies. In contrast, the individual ionization spectra or momentum profiles are almost insensitive to the employed geometry. This study confirms the great sensitivity of valence ionization bands and (e, 2e) momentum distributions on the molecular conformation and sheds further light on spectral fingerprints of through-space methylenic hyperconjugation, in both PES and EMS experiments.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment

NASA Astrophysics Data System (ADS)

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J. A.; Setser, Donald W.; Hase, William L.

2017-10-01

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH3CN → HF + CH2CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH2CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH2CN and then trapping in the CH2CN⋯HF post-reaction potential energy well of ˜10 kcal/mol with respect to the HF + CH2CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH2CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH2CN rotation, and CH2CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH3CN → HF + CH2CN resemble those for other reactions. A detailed discussion is given of possible origins of the difference between the simulation and experimental energy partitioning dynamics for F + CH3CN → HF + CH2CN. The F + CH3CN reaction also forms the CH3C(F)N intermediate, in which the F-atom adds to the C≡N bond. However, this intermediate and F⋯CH3CN and CH3CN⋯F van der Waals complexes are not expected to affect the F + CH3CN → HF + CH2CN product energy partitioning.

Post-transition state dynamics and product energy partitioning following thermal excitation of the F⋯HCH2CN transition state: Disagreement with experiment.

PubMed

Pratihar, Subha; Ma, Xinyou; Xie, Jing; Scott, Rebecca; Gao, Eric; Ruscic, Branko; Aquino, Adelia J A; Setser, Donald W; Hase, William L

2017-10-14

Born-Oppenheimer direct dynamics simulations were performed to study atomistic details of the F + CH 3 CN → HF + CH 2 CN H-atom abstraction reaction. The simulation trajectories were calculated with a combined M06-2X/MP2 algorithm utilizing the 6-311++G** basis set. The experiments were performed at 300 K, and assuming the accuracy of transition state theory (TST), the trajectories were initiated at the F⋯HCH 2 CN abstraction TS with a 300 K Boltzmann distribution of energy and directed towards products. Recrossing of the TS was negligible, confirming the accuracy of TST. HF formation was rapid, occurring within 0.014 ps of the trajectory initiation. The intrinsic reaction coordinate (IRC) for reaction involves rotation of HF about CH 2 CN and then trapping in the CH 2 CN⋯HF post-reaction potential energy well of ∼10 kcal/mol with respect to the HF + CH 2 CN products. In contrast to this IRC, five different trajectory types were observed: the majority proceeded by direct H-atom transfer and only 11% approximately following the IRC. The HF vibrational and rotational quantum numbers, n and J, were calculated when HF was initially formed and they increase as potential energy is released in forming the HF + CH 2 CN products. The population of the HF product vibrational states is only in qualitative agreement with experiment, with the simulations showing depressed and enhanced populations of the n = 1 and 2 states as compared to experiment. Simulations with an anharmonic zero-point energy constraint gave product distributions for relative translation, HF rotation, HF vibration, CH 2 CN rotation, and CH 2 CN vibration as 5%, 11%, 60%, 7%, and 16%, respectively. In contrast, the experimental energy partitioning percentages to HF rotation and vibration are 6% and 41%. Comparisons are made between the current simulation and those for other F + H-atom abstraction reactions. The simulation product energy partitioning and HF vibrational population for F + CH 3 CN → HF + CH 2 CN resemble those for other reactions. A detailed discussion is given of possible origins of the difference between the simulation and experimental energy partitioning dynamics for F + CH 3 CN → HF + CH 2 CN. The F + CH 3 CN reaction also forms the CH 3 C(F)N intermediate, in which the F-atom adds to the C≡N bond. However, this intermediate and F⋯CH 3 CN and CH 3 CN⋯F van der Waals complexes are not expected to affect the F + CH 3 CN → HF + CH 2 CN product energy partitioning.

Oxygen isotope fractionation in divalent metal carbonates

USGS Publications Warehouse

O'Neil, J.R.; Clayton, R.N.; Mayeda, T.K.

1969-01-01

Equilibrium fractionation factors for the distribution of 18O between alkaline-earth carbonates and water have been measured over the temperature range 0-500??C. The fractionation factors ?? can be represented by the equations CaCO3-H2O, 1000 ln??=2.78(106 T-2)-3.39, SrCO3-H 2O, 1000 ln??=2.69(106 T-2)-3.74, BaCO3-H2O, 1000 ln??=2.57(106 T -2)-4.73. Measurements on MnCO3, CdCO3, and PbCO3 were made at isolated temperatures. A statistical-mechanical calculation of the isotopic partition function ratios gives reasonably good agreement with experiment. Both cationic size and mass are important in isotopic fractionation, the former predominantly in its effect on the internal vibrations of the anion, the latter in its effect on the lattice vibrations.

A rotamer energy level study of sulfuric acid.

PubMed

Partanen, Lauri; Pesonen, Janne; Sjöholm, Elina; Halonen, Lauri

2013-10-14

It is a common approach in quantum chemical calculations for polyatomic molecules to rigidly constrain some of the degrees of freedom in order to make the calculations computationally feasible. However, the presence of the rigid constraints also affects the kinetic energy operator resulting in the frozen mode correction, originally derived by Pesonen [J. Chem. Phys. 139, 144310 (2013)]. In this study, we compare the effects of this correction to several different approximations to the kinetic energy operator used in the literature, in the specific case of the rotamer energy levels of sulfuric acid. The two stable conformers of sulfuric acid are connected by the rotations of the O-S-O-H dihedral angles and possess C2 and Cs symmetry in the order of increasing energy. Our results show that of the models tested, the largest differences with the frozen mode corrected values were obtained by simply omitting the passive degrees of freedom. For the lowest 17 excited states, this inappropriate treatment introduces an increase of 9.6 cm(-1) on average, with an increase of 8.7 cm(-1) in the zero-point energies. With our two-dimensional potential energy surface calculated at the CCSD(T)-F12a/VDZ-F12 level, we observe a radical shift in the density of states compared to the harmonic picture, combined with an increase in zero point energy. Thus, we conclude that the quantum mechanical inclusion of the different conformers of sulfuric acid have a significant effect on its vibrational partition function, suggesting that it will also have an impact on the computational values of the thermodynamic properties of any reactions where sulfuric acid plays a role. Finally, we also considered the effect of the anharmonicities for the other vibrational degrees of freedom with a VSCF-calculation at the DF-MP2-F12/VTZ-F12 level of theory but found that the inclusion of the other conformer had the more important effect on the vibrational partition function.

Absolute measurement of subnanometer scale vibration of cochlear partition of an excised guinea pig cochlea using spectral-domain phase-sensitive optical coherence tomography

NASA Astrophysics Data System (ADS)

Subhash, Hrebesh M.; Choudhury, Niloy; Jacques, Steven L.; Wang, Ruikang K.; Chen, Fangyi; Zha, Dingjun; Nuttall, Alfred L.

2012-01-01

Direct measurement of absolute vibration parameters from different locations within the mammalian organ of Corti is crucial for understanding the hearing mechanics such as how sound propagates through the cochlea and how sound stimulates the vibration of various structures of the cochlea, namely, basilar membrane (BM), recticular lamina, outer hair cells and tectorial membrane (TM). In this study we demonstrate the feasibility a modified phase-sensitive spectral domain optical coherence tomography system to provide subnanometer scale vibration information from multiple angles within the imaging beam. The system has the potential to provide depth resolved absolute vibration measurement of tissue microstructures from each of the delay-encoded vibration images with a noise floor of ~0.3nm at 200Hz.

Product energy distributions and energy partitioning in O atom reactions on surfaces

NASA Technical Reports Server (NTRS)

Halpern, Bret; Kori, Moris

1987-01-01

Surface reactions involving O atoms are likely to be highly exoergic, with different consequences if energy is channeled mostly to product molecules or surface modes. Thus the surface may become a source of excited species which can react elsewhere, or a sink for localized heat deposition which may disrupt the surface. The vibrational energy distribution of the product molecule contains strong clues about the flow of released energy. Two instructive examples of energy partitioning at surfaces are the Pt catalyzed oxidations: (1) C(ads) + O(ads) yields CO* (T is greater than 1000 K); and (2) CO(ads) + O(gas) yields CO2* (T is approx. 300 K). The infrared emission spectra of the excited product molecules were recorded and the vibrational population distributions were determined. In reaction 1, energy appeared to be statistically partitioned between the product CO and several Pt atoms. In reaction 2, partitioning was non-statistical; the CO2 asymmetric stretch distribution was inverted. In gas reactions these results would indicate a long lived and short lived activated complex. The requirement that Pt be heated in O atoms to promote reaction of atomic O and CO at room temperature is specifically addressed. Finally, the fraction of released energy that is deposited in the catalyst is estimated.

Rigid rotators. [deriving the time-independent energy states associated with rotational motions of the molecule

NASA Technical Reports Server (NTRS)

1976-01-01

The two-particle, steady-state Schroedinger equation is transformed to center of mass and internuclear distance vector coordinates, leading to the free particle wave equation for the kinetic energy motion of the molecule and a decoupled wave equation for a single particle of reduced mass moving in a spherical potential field. The latter describes the vibrational and rotational energy modes of the diatomic molecule. For fixed internuclear distance, this becomes the equation of rigid rotator motion. The classical partition function for the rotator is derived and compared with the quantum expression. Molecular symmetry effects are developed from the generalized Pauli principle that the steady-state wave function of any system of fundamental particles must be antisymmetric. Nuclear spin and spin quantum functions are introduced and ortho- and para-states of rotators, along with their degeneracies, are defined. Effects of nuclear spin on entropy are deduced. Next, rigid polyatomic rotators are considered and the partition function for this case is derived. The patterns of rotational energy levels for nonlinear molecules are discussed for the spherical symmetric top, for the prolate symmetric top, for the oblate symmetric top, and for the asymmetric top. Finally, the equilibrium energy and specific heat of rigid rotators are derived.

State-To Chemical Dynamics of the Hydrogen Atom Plus Hydrogen R Groups/deuterium R Groups Goes to Hydrogen/hydrogen Deuteride Plus R Group Hydrogen Abstraction Reactions

NASA Astrophysics Data System (ADS)

Germann, Geoffrey James

1990-01-01

The rotational and vibrational quantum state population distributions of the H_2/HD products of the H + HR/DR to H_2 /HD + R reactions (HD/DR = CD_4, C_2H_6, C _3H_8) have been measured using CARS spectroscopy. Very little of the available energy is partitioned to the H_2 /HD products of these reactions, although more rotational energy is found in the hydrogen product molecule as the size of the R radical increases, f_{ rm int}/f_{rm v}/f_{rm r} is 0.15/0.06/0.09, 0.18/0.06/0.12 and 0.20/0.06/0.14 for the H + CD_4, C_2 H_6, and C_3 H_8 reactions, respectively. Some anomalous behavior is exhibited in the rotational distributions of the reactions. The quantum state distributions show that more rotational energy is partitioned to those molecules formed in v^' = 1, the vibrationally excited state, than is partitioned to the product molecules formed in v^' = 0, the vibrational ground state. Of the energy that is available to produce product rotation 8(15), 11(22) and 12(27)% is partitioned to rotationally excite the H _2/HD product molecules formed in the v^' = 0(v ^' = 1) quantum states in the H + CD_4, C_2H _6, and C_3H _8 reactions, respectively. Finally, the H_2 product quantum state population distributions of the H + C_2H _6 and H + C_3H _8 reactions are observed to become less energetic, both vibrationally and rotationally, more rapidly than the HD product of the H + CD_4 reaction as the H atom reactant is allowed to undergo a greater number of collisions. This final observation could be the result of the differences in structure of the C _2H_6, and C_3H_8 and the CD_4 molecules and/or the differences in the barriers to reaction in each of the reactions.

Laser induced photoluminescence spectroscopy of cometary radicals

NASA Technical Reports Server (NTRS)

Jackson, W. M.; Cody, R. J.; Sabety-Dzvonik, M.

1976-01-01

Flash photolysis together with laser excitation of the product fragments was used in laboratory studies of cometary radicals. The LIPS method has been applied to the CN radical to determine: (1) Radiative lifetimes of individual rotational levels in the zeroth vibrational level of the B state; (2) energy partitioning during photodissociation of C2N2; and (3) vibrational and rotational excitation during formation of CN radicals in the photodissociation of dicyanoacetylene.

Mammalian Auditory Hair Cell Bundle Stiffness Affects Frequency Tuning by Increasing Coupling along the Length of the Cochlea.

PubMed

Dewey, James B; Xia, Anping; Müller, Ulrich; Belyantseva, Inna A; Applegate, Brian E; Oghalai, John S

2018-06-05

The stereociliary bundles of cochlear hair cells convert mechanical vibrations into the electrical signals required for auditory sensation. While the stiffness of the bundles strongly influences mechanotransduction, its influence on the vibratory response of the cochlear partition is unclear. To assess this, we measured cochlear vibrations in mutant mice with reduced bundle stiffness or with a tectorial membrane (TM) that is detached from the sensory epithelium. We found that reducing bundle stiffness decreased the high-frequency extent and sharpened the tuning of vibratory responses obtained postmortem. Detaching the TM further reduced the high-frequency extent of the vibrations but also lowered the partition's resonant frequency. Together, these results demonstrate that the bundle's stiffness and attachment to the TM contribute to passive longitudinal coupling in the cochlea. We conclude that the stereociliary bundles and TM interact to facilitate passive-wave propagation to more apical locations, possibly enhancing active-wave amplification in vivo. Copyright © 2018 The Author(s). Published by Elsevier Inc. All rights reserved.

A test of the significance of intermolecular vibrational coupling in isotopic fractionation

DOE PAGES

Herman, Michael F.; Currier, Robert P.; Peery, Travis B.; ...

2017-07-15

Intermolecular coupling of dipole moments is studied for a model system consisting of two diatomic molecules (AB monomers) arranged co-linearly and which can form non-covalently bound dimers. The dipolar coupling is a function of the bond length in each molecule as well as of the distance between the centers-of-mass of the two molecules. The calculations show that intermolecular coupling of the vibrations results in an isotope-dependent modification of the AB-AB intermolecular potential. This in turn alters the energies of the low-lying bound states of the dimers, producing isotope-dependent changes in the AB-AB dimer partition function. Explicit inclusion of intermolecular vibrationalmore » coupling then changes the predicted gas-dimer isotopic fractionation. In addition, a mass dependence in the intermolecular potential can also result in changes in the number of bound dimer states in an equilibrium mixture. This in turn leads to a significant dimer population shift in the model monomer-dimer equilibrium system considered here. Finally, the results suggest that intermolecular coupling terms should be considered when probing the origins of isotopic fractionation.« less

The role of viscous fluid flow in active cochlear partition vibration

NASA Astrophysics Data System (ADS)

Svobodny, Thomas

2001-11-01

Sound transduction occurs via the forcing of the basilar membrane by a traveling wave set up in the cochlear chamber. At the threshold of hearing the amplitude of the vibrations is on the nanometer scale. Fluid flow in this chamber is at very low Reynolds number (because of the tiny size). The actual transduction occurs through the mechanism of stereocilia of hair cells. Analysis and simulation of the interaction between the microhydrodynamical flow and the basilar membrane vibration will be presented in this talk. We will describe the three-dimensional distribution of energy and how fluid flow affects stereociliar deflection.

Impedance measurements of the human cochlear partition

NASA Astrophysics Data System (ADS)

Raufer, Stefan; Nakajima, Hideko H.

2018-05-01

The cochlea is a mechanical frequency analyzer, owing its characteristics to the impedance of the cochlear partition. In humans, the impedance of the partition has not been measured directly, and estimates of the stiffness (a principal component of the impedance) are based on loose assumptions. In this study, we examine not only the stiffness of the basilar membrane (BM), but also the osseous spiral lamina (OSL), which, in human, vibrates substantially. We hypothesize that the OSL contributes significantly to the volume stiffness of the cochlear partition (CP). We measured velocities of the BM and OSL at different radial locations 1 mm from the base of the cochlea in a fresh human cadaveric specimen. Simultaneously, we measured intracochlear pressures on the other side of the partition, in scala vestibuli. With the velocity and pressure measurements we can estimate the specific acoustic impedance of the BM and OSL (Z = p/v). At frequencies well below the resonant frequency, the stiffness of these structures can be extracted by multiplying the impedance by the radian frequency. The specific acoustic stiffness was found to be 1.2 GPa/m on the BM, 6 GPa/m at the juncture where the BM attaches to the OSL, and 10 GPa/m at the midpoint of the OSL. A beam model, appropriate to model the radial motion of the BM in guinea pig or gerbil, cannot describe the displacement of the human CP in the base. Instead, we find that the OSL is hinged near the modiolus and vibrates significantly near the connection to the more compliant BM, contributing greatly the volume compliance of the CP.

High-temperature partition functions, specific heats and spectral radiative properties of diatomic molecules with an improved calculation of energy levels

NASA Astrophysics Data System (ADS)

Qin, Z.; Zhao, J. M.; Liu, L. H.

2018-05-01

The level energies of diatomic molecules calculated by the frequently used Dunham expansion will become less accurate for high-lying vibrational and rotational levels. In this paper, the potential curves for the lower-lying electronic states with accurate spectroscopic constants are reconstructed using the Rydberg-Klein-Rees (RKR) method, which are extrapolated to the dissociation limits by fitting of the theoretical potentials, and the rest of the potential curves are obtained from the ab-initio results in the literature. Solving the rotational dependence of the radial Schrödinger equation over the obtained potential curves, we determine the rovibrational level energies, which are then used to calculate the equilibrium and non-equilibrium thermodynamic properties of N2, N2+, NO, O2, CN, C2, CO and CO+. The partition functions and the specific heats are systematically validated by available data in the literature. Finally, we calculate the radiative source strengths of diatomic molecules in thermodynamic equilibrium, which agree well with the available values in the literature. The spectral radiative intensities for some diatomic molecules in thermodynamic non-equilibrium are calculated and validated by available experimental data.

Extended law of corresponding states in short-range square wells: a potential energy landscape study.

PubMed

Foffi, Giuseppe; Sciortino, Francesco

2006-11-01

We study the statistical properties of the potential energy landscape of a system of particles interacting via a very short-range square-well potential (of depth -u0) as a function of the range of attraction Delta to provide thermodynamic insights of the Noro and Frenkel [M. G. Noro and D. Frenkel, J. Chem. Phys. 113, 2941 (2000)] scaling. We exactly evaluate the basin free energy and show that it can be separated into a vibrational (Delta dependent) and a floppy (Delta independent) component. We also show that the partition function is a function of Deltaebetauo, explaining the equivalence of the thermodynamics for systems characterized by the same second virial coefficient. An outcome of our approach is the possibility of counting the number of floppy modes (and their entropy).

Structural partitioning of complex structures in the medium-frequency range. An application to an automotive vehicle

NASA Astrophysics Data System (ADS)

Kassem, M.; Soize, C.; Gagliardini, L.

2011-02-01

In a recent work [ Journal of Sound and Vibration 323 (2009) 849-863] the authors presented an energy-density field approach for the vibroacoustic analysis of complex structures in the low and medium frequency ranges. In this approach, a local vibroacoustic energy model as well as a simplification of this model were constructed. In this paper, firstly an extension of the previous theory is performed in order to include the case of general input forces and secondly, a structural partitioning methodology is presented along with a set of tools used for the construction of a partitioning. Finally, an application is presented for an automotive vehicle.

Trajectory study of supercollision relaxation in highly vibrationally excited pyrazine and CO2.

PubMed

Li, Ziman; Sansom, Rebecca; Bonella, Sara; Coker, David F; Mullin, Amy S

2005-09-01

Classical trajectory calculations were performed to simulate state-resolved energy transfer experiments of highly vibrationally excited pyrazine (E(vib) = 37,900 cm(-1)) and CO(2), which were conducted using a high-resolution transient infrared absorption spectrometer. The goal here is to use classical trajectories to simulate the supercollision energy transfer pathway wherein large amounts of energy are transferred in single collisions in order to compare with experimental results. In the trajectory calculations, Newton's laws of motion are used for the molecular motion, isolated molecules are treated as collections of harmonic oscillators, and intermolecular potentials are formed by pairwise Lennard-Jones potentials. The calculations qualitatively reproduce the observed energy partitioning in the scattered CO(2) molecules and show that the relative partitioning between bath rotation and translation is dependent on the moment of inertia of the bath molecule. The simulations show that the low-frequency modes of the vibrationally excited pyrazine contribute most to the strong collisions. The majority of collisions lead to small DeltaE values and primarily involve single encounters between the energy donor and acceptor. The large DeltaE exchanges result from both single impulsive encounters and chattering collisions that involve multiple encounters.

A statistical mechanical approach to restricted integer partition functions

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-05-01

The main aim of this paper is twofold: (1) suggesting a statistical mechanical approach to the calculation of the generating function of restricted integer partition functions which count the number of partitions—a way of writing an integer as a sum of other integers under certain restrictions. In this approach, the generating function of restricted integer partition functions is constructed from the canonical partition functions of various quantum gases. (2) Introducing a new type of restricted integer partition functions corresponding to general statistics which is a generalization of Gentile statistics in statistical mechanics; many kinds of restricted integer partition functions are special cases of this restricted integer partition function. Moreover, with statistical mechanics as a bridge, we reveal a mathematical fact: the generating function of restricted integer partition function is just the symmetric function which is a class of functions being invariant under the action of permutation groups. Using this approach, we provide some expressions of restricted integer partition functions as examples.

In situ study at high pressure and temperature of the environment of water in hydrous Na and Ca aluminosilicate melts and coexisting aqueous fluids

NASA Astrophysics Data System (ADS)

Le Losq, Charles; Dalou, Célia; Mysen, Bjorn O.

2017-07-01

The bonding and speciation of water dissolved in Na silicate and Na and Ca aluminosilicate melts were inferred from in situ Raman spectroscopy of the samples, in hydrothermal diamond anvil cells, while at crustal temperature and pressure conditions. Raman data were also acquired on Na silicate and Na and Ca aluminosilicate glasses, quenched from hydrous melts equilibrated at high temperature and pressure in a piston cylinder apparatus. In the hydrous melts, temperature strongly influences O-H stretching ν(O-H) signals, reflecting its control on the bonding of protons between different molecular complexes. Pressure and melt composition effects are much smaller and difficult to discriminate with the present data. However, the chemical composition of the melt + fluid system influences the differences between the ν(O-H) signals from the melts and the fluids and, hence, between their hydrogen partition functions. Quenching modifies the O-H stretching signals: strong hydrogen bonds form in the glasses below the glass transition temperature Tg, and this phenomenon depends on glass composition. Therefore, glasses do not necessarily record the O-H stretching signal shape in melts near Tg. The melt hydrogen partition function thus cannot be assessed with certainty using O-H stretching vibration data from glasses. From the present results, the ratio of the hydrogen partition functions of hydrous silicate melts and aqueous fluids mostly depends on temperature and the bulk melt + fluid system chemical composition. This implies that the fractionation of hydrogen isotopes between magmas and aqueous fluids in water-saturated magmatic systems with differences in temperature and bulk chemical composition will be different.

Quantitative structure-activity relationship for the partition coefficient of hydrophobic compounds between silicone oil and air.

PubMed

Qu, Yanfei; Ma, Yongwen; Wan, Jinquan; Wang, Yan

2018-06-01

The silicon oil-air partition coefficients (K SiO/A ) of hydrophobic compounds are vital parameters for applying silicone oil as non-aqueous-phase liquid in partitioning bioreactors. Due to the limited number of K SiO/A values determined by experiment for hydrophobic compounds, there is an urgent need to model the K SiO/A values for unknown chemicals. In the present study, we developed a universal quantitative structure-activity relationship (QSAR) model using a sequential approach with macro-constitutional and micromolecular descriptors for silicone oil-air partition coefficients (K SiO/A ) of hydrophobic compounds with large structural variance. The geometry optimization and vibrational frequencies of each chemical were calculated using the hybrid density functional theory at the B3LYP/6-311G** level. Several quantum chemical parameters that reflect various intermolecular interactions as well as hydrophobicity were selected to develop QSAR model. The result indicates that a regression model derived from logK SiO/A , the number of non-hydrogen atoms (#nonHatoms) and energy gap of E LUMO and E HOMO (E LUMO -E HOMO ) could explain the partitioning mechanism of hydrophobic compounds between silicone oil and air. The correlation coefficient R 2 of the model is 0.922, and the internal and external validation coefficient, Q 2 LOO and Q 2 ext , are 0.91 and 0.89 respectively, implying that the model has satisfactory goodness-of-fit, robustness, and predictive ability and thus provides a robust predictive tool to estimate the logK SiO/A values for chemicals in application domain. The applicability domain of the model was visualized by the Williams plot.

Imaging vibration of the cochlear partition of an excised guinea pig cochlea using phase-sensitive Fourier domain optical coherence tomography

NASA Astrophysics Data System (ADS)

Choudhury, Niloy; Zeng, Yaguang; Fridberger, Anders; Chen, Fangyi; Zha, Dingjun; Nuttall, Alfred L.; Wang, Ruikang K.

2011-03-01

Studying the sound stimulated vibrations of various membranes that form the complex structure of the organ of Corti in the cochlea of the inner ear is essential for understanding how the travelling sound wave of the basilar membrane couples its energy to the organ structures. In this paper we report the feasibility of using phase-sensitive Fourier domain optical coherence tomography (FD-OCT) to image the vibration of various micro-structures of the cochlea at the same time. An excised cochlea of a guinea pig was stimulated using sounds at various frequencies and vibration image was obtained. When measuring the apex area, vibration signal from different turns, which have different best response frequencies are obtained in the same image. The method has the potential to measure the response from a much wider region of the cochlea than any other currently used method. The noise floor for vibration image for the system at 200 Hz was ~0.3nm.

Stereo-selective partitioning of translation-to-internal energy conversion in gas ensembles

DOE Office of Scientific and Technical Information (OSTI.GOV)

McCaffery, Anthony J., E-mail: A.J.McCaffery@sussex.ac.uk

2014-11-07

A recent computational study of translation-to-internal energy transfer to H{sub 2} (v = 0,j = 0), hereinafter denoted H{sub 2} (0;0), in a bath of H atoms [A. J. McCaffery and R. J. Marsh, J. Chem. Phys. 139, 234310 (2013)] revealed an unexpected energy partitioning in which the H{sub 2} vibrational temperature greatly exceeds that of rotation. This occurs despite rotation and vibration distributions being close to Boltzmann from early in ensemble evolution. In this work, the study is extended to include H{sub 2} (0;0), O{sub 2} (0;0), and HF (0;0) in a wide range of atomic bath gases comprisingmore » some 22 ensembles in all. Translation-to-internal energy conversion in the systems studied was found to be relatively inefficient, falling approximately with (√μ′){sup −1} as bath gas mass increases, where μ′ is the reduced mass of the diatomic–bath gas pair. In all 22 systems studied, T{sub v} exceeds T{sub r} – by a factor > 4 for some pairs. Analysis of the constraints that influence (0;0) → (1;j) excitation for each diatomic–atom pair in momentum–angular momentum space demonstrates that a vibrational preference results from energy constraints that limit permitted collision trajectories to those of low effective impact parameter, i.e., to those that are axial or near axial on impact with the Newton surface. This implies that a steric constraint is an inherent feature of vibration-rotation excitation and arises because momentum and energy barriers must be overcome before rotational states may be populated in the higher vibrational level.« less

Instantons on ALE spaces and orbifold partitions

NASA Astrophysics Data System (ADS)

Dijkgraaf, Robbert; Sułkowski, Piotr

2008-03-01

We consider Script N = 4 theories on ALE spaces of Ak-1 type. As is well known, their partition functions coincide with Ak-1 affine characters. We show that these partition functions are equal to the generating functions of some peculiar classes of partitions which we introduce under the name 'orbifold partitions'. These orbifold partitions turn out to be related to the generalized Frobenius partitions introduced by G. E. Andrews some years ago. We relate the orbifold partitions to the blended partitions and interpret explicitly in terms of a free fermion system.

Implementation of a partitioned algorithm for simulation of large CSI problems

NASA Technical Reports Server (NTRS)

Alvin, Kenneth F.; Park, K. C.

1991-01-01

The implementation of a partitioned numerical algorithm for determining the dynamic response of coupled structure/controller/estimator finite-dimensional systems is reviewed. The partitioned approach leads to a set of coupled first and second-order linear differential equations which are numerically integrated with extrapolation and implicit step methods. The present software implementation, ACSIS, utilizes parallel processing techniques at various levels to optimize performance on a shared-memory concurrent/vector processing system. A general procedure for the design of controller and filter gains is also implemented, which utilizes the vibration characteristics of the structure to be solved. Also presented are: example problems; a user's guide to the software; the procedures and algorithm scripts; a stability analysis for the algorithm; and the source code for the parallel implementation.

Reverse transduction measured in the living cochlea by low-coherence heterodyne interferometry.

PubMed

Ren, Tianying; He, Wenxuan; Barr-Gillespie, Peter G

2016-01-06

It is generally believed that the remarkable sensitivity and frequency selectivity of mammalian hearing depend on outer hair cell-generated force, which amplifies sound-induced vibrations inside the cochlea. This 'reverse transduction' force production has never been demonstrated experimentally, however, in the living ear. Here by directly measuring microstructure vibrations inside the cochlear partition using a custom-built interferometer, we demonstrate that electrical stimulation can evoke both fast broadband and slow sharply tuned responses of the reticular lamina, but only a slow tuned response of the basilar membrane. Our results indicate that outer hair cells can generate sufficient force to drive the reticular lamina over all audible frequencies in living cochleae. Contrary to expectations, the cellular force causes a travelling wave rather than an immediate local vibration of the basilar membrane; this travelling wave vibrates in phase with the reticular lamina at the best frequency, and results in maximal vibration at the apical ends of outer hair cells.

A formulation of rotor-airframe coupling for design analysis of vibrations of helicopter airframes

NASA Technical Reports Server (NTRS)

Kvaternik, R. G.; Walton, W. C., Jr.

1982-01-01

A linear formulation of rotor airframe coupling intended for vibration analysis in airframe structural design is presented. The airframe is represented by a finite element analysis model; the rotor is represented by a general set of linear differential equations with periodic coefficients; and the connections between the rotor and airframe are specified through general linear equations of constraint. Coupling equations are applied to the rotor and airframe equations to produce one set of linear differential equations governing vibrations of the combined rotor airframe system. These equations are solved by the harmonic balance method for the system steady state vibrations. A feature of the solution process is the representation of the airframe in terms of forced responses calculated at the rotor harmonics of interest. A method based on matrix partitioning is worked out for quick recalculations of vibrations in design studies when only relatively few airframe members are varied. All relations are presented in forms suitable for direct computer implementation.

Thermodynamics of Anharmonic Systems: Uncoupled Mode Approximations for Molecules

DOE PAGES

Li, Yi-Pei; Bell, Alexis T.; Head-Gordon, Martin

2016-05-26

The partition functions, heat capacities, entropies, and enthalpies of selected molecules were calculated using uncoupled mode (UM) approximations, where the full-dimensional potential energy surface for internal motions was modeled as a sum of independent one-dimensional potentials for each mode. The computational cost of such approaches scales the same with molecular size as standard harmonic oscillator vibrational analysis using harmonic frequencies (HO hf). To compute thermodynamic properties, a computational protocol for obtaining the energy levels of each mode was established. The accuracy of the UM approximation depends strongly on how the one-dimensional potentials of each modes are defined. If the potentialsmore » are determined by the energy as a function of displacement along each normal mode (UM-N), the accuracies of the calculated thermodynamic properties are not significantly improved versus the HO hf model. Significant improvements can be achieved by constructing potentials for internal rotations and vibrations using the energy surfaces along the torsional coordinates and the remaining vibrational normal modes, respectively (UM-VT). For hydrogen peroxide and its isotopologs at 300 K, UM-VT captures more than 70% of the partition functions on average. By con trast, the HO hf model and UM-N can capture no more than 50%. For a selected test set of C2 to C8 linear and branched alkanes and species with different moieties, the enthalpies calculated using the HO hf model, UM-N, and UM-VT are all quite accurate comparing with reference values though the RMS errors of the HO model and UM-N are slightly higher than UM-VT. However, the accuracies in entropy calculations differ significantly between these three models. For the same test set, the RMS error of the standard entropies calculated by UM-VT is 2.18 cal mol -1 K -1 at 1000 K. By contrast, the RMS error obtained using the HO model and UM-N are 6.42 and 5.73 cal mol -1 K -1, respectively. For a test set composed of nine alkanes ranging from C5 to C8, the heat capacities calculated with the UM-VT model agree with the experimental values to within a RMS error of 0.78 cal mol -1 K -1 , which is less than one-third of the RMS error of the HO hf (2.69 cal mol -1 K -1) and UM-N (2.41 cal mol -1 K -1) models.« less

ExoMol line lists - XXII. The rotation-vibration spectrum of silane up to 1200 K

NASA Astrophysics Data System (ADS)

Owens, A.; Yachmenev, A.; Thiel, W.; Tennyson, J.; Yurchenko, S. N.

2017-11-01

A variationally computed 28SiH4 rotation-vibration line list applicable for temperatures up to T = 1200 K is presented. The line list, called OY2T, considers transitions with rotational excitation up to J = 42 in the wavenumber range 0-5000 cm-1 (wavelengths λ > 2 μm). Just under 62.7 billion transitions have been calculated between 6.1 million energy levels. Rovibrational calculations have utilized a new `spectroscopic' potential energy surface determined by empirical refinement to 1452 experimentally derived energy levels up to J = 6, and a previously reported ab initio dipole moment surface. The temperature-dependent partition function of silane, the OY2T line list format, and the temperature dependence of the OY2T line list are discussed. Comparisons with the PNNL spectral library and other experimental sources indicate that the OY2T line list is robust and able to accurately reproduce weaker intensity features. The full line list is available from the ExoMol data base and the CDS data base.

From r-spin intersection numbers to Hodge integrals

NASA Astrophysics Data System (ADS)

Ding, Xiang-Mao; Li, Yuping; Meng, Lingxian

2016-01-01

Generalized Kontsevich Matrix Model (GKMM) with a certain given potential is the partition function of r-spin intersection numbers. We represent this GKMM in terms of fermions and expand it in terms of the Schur polynomials by boson-fermion correspondence, and link it with a Hurwitz partition function and a Hodge partition by operators in a widehat{GL}(∞) group. Then, from a W 1+∞ constraint of the partition function of r-spin intersection numbers, we get a W 1+∞ constraint for the Hodge partition function. The W 1+∞ constraint completely determines the Schur polynomials expansion of the Hodge partition function.

Bounds for the Eventual Positivity of Difference Functions of Partitions

NASA Astrophysics Data System (ADS)

Woodford, Roger

2007-01-01

In this paper we specialize work done by Bateman and Erdos concerning difference functions of partition functions. In particular, we are concerned with partitions into fixed powers of the primes. We show that any difference function of these partition functions is eventually increasing, and derive explicit bounds for when it will attain strictly positive values. From these bounds an asymptotic result is derived.

Dynamics of vacuum-sealed, double-leaf partitions

NASA Astrophysics Data System (ADS)

Kavanaugh, Joshua Stephen

The goal of this research is to investigate the feasibility and potential effectiveness of using vacuum-sealed, double-leaf partitions for applications in noise control. Substantial work has been done previously on double-leaf partitions where the acoustics of the inner chamber and mechanical vibrations of structural supports are passively and actively controlled. The work presented here is unique in that the proposed system aims to eliminate the need for active acoustic control of transmitted acoustic energy by removing all the air between the two panels of the double partition. Therefore, the only remaining energy paths would be along the boundary and at the points where there are intermediate structural supports connecting the two panels. The eventual goal of the research is to develop a high-loss double-leaf partition that simplifies active control by removing the need for control of the air cavity and channeling all the energy into discrete structural paths. The work presented here is a first step towards the goal of designing a high-loss, actively-controlled double-leaf partition with an air-evacuated inner chamber. One experiment is conducted to investigate the effects of various levels of vacuum on the response of a double-leaf partition whose panels are mechanically coupled only at the boundary. Another experiment is conducted which investigates the effect of changing the stiffness of an intermediate support coupling the two panels of a double-leaf partition in which a vacuum has been applied to the inner cavity. The available equipment was able to maintain a 99% vacuum between the panels. Both experiments are accompanied by analytical models used to investigate the importance of various dynamic parameters. Results show that the vacuum-sealed system shows some potential for increased transmission loss, primarily by the changing the natural frequencies of the double-leaf partition.

System and method of active vibration control for an electro-mechanically cooled device

DOEpatents

Lavietes, Anthony D.; Mauger, Joseph; Anderson, Eric H.

2000-01-01

A system and method of active vibration control of an electro-mechanically cooled device is disclosed. A cryogenic cooling system is located within an environment. The cooling system is characterized by a vibration transfer function, which requires vibration transfer function coefficients. A vibration controller generates the vibration transfer function coefficients in response to various triggering events. The environments may differ by mounting apparatus, by proximity to vibration generating devices, or by temperature. The triggering event may be powering on the cooling system, reaching an operating temperature, or a reset action. A counterbalance responds to a drive signal generated by the vibration controller, based on the vibration signal and the vibration transfer function, which adjusts vibrations. The method first places a cryogenic cooling system within a first environment and then generates a first set of vibration transfer function coefficients, for a vibration transfer function of the cooling system. Next, the cryogenic cooling system is placed within a second environment and a second set of vibration transfer function coefficients are generated. Then, a counterbalance is driven, based on the vibration transfer function, to reduce vibrations received by a vibration sensitive element.

Partitioning in Avionics Architectures: Requirements, Mechanisms, and Assurance

NASA Technical Reports Server (NTRS)

Rushby, John

1999-01-01

Automated aircraft control has traditionally been divided into distinct "functions" that are implemented separately (e.g., autopilot, autothrottle, flight management); each function has its own fault-tolerant computer system, and dependencies among different functions are generally limited to the exchange of sensor and control data. A by-product of this "federated" architecture is that faults are strongly contained within the computer system of the function where they occur and cannot readily propagate to affect the operation of other functions. More modern avionics architectures contemplate supporting multiple functions on a single, shared, fault-tolerant computer system where natural fault containment boundaries are less sharply defined. Partitioning uses appropriate hardware and software mechanisms to restore strong fault containment to such integrated architectures. This report examines the requirements for partitioning, mechanisms for their realization, and issues in providing assurance for partitioning. Because partitioning shares some concerns with computer security, security models are reviewed and compared with the concerns of partitioning.

Canonical partition functions: ideal quantum gases, interacting classical gases, and interacting quantum gases

NASA Astrophysics Data System (ADS)

Zhou, Chi-Chun; Dai, Wu-Sheng

2018-02-01

In statistical mechanics, for a system with a fixed number of particles, e.g. a finite-size system, strictly speaking, the thermodynamic quantity needs to be calculated in the canonical ensemble. Nevertheless, the calculation of the canonical partition function is difficult. In this paper, based on the mathematical theory of the symmetric function, we suggest a method for the calculation of the canonical partition function of ideal quantum gases, including ideal Bose, Fermi, and Gentile gases. Moreover, we express the canonical partition functions of interacting classical and quantum gases given by the classical and quantum cluster expansion methods in terms of the Bell polynomial in mathematics. The virial coefficients of ideal Bose, Fermi, and Gentile gases are calculated from the exact canonical partition function. The virial coefficients of interacting classical and quantum gases are calculated from the canonical partition function by using the expansion of the Bell polynomial, rather than calculated from the grand canonical potential.

Cylindric partitions, {{\\boldsymbol{ W }}}_{r} characters and the Andrews-Gordon-Bressoud identities

NASA Astrophysics Data System (ADS)

Foda, O.; Welsh, T. A.

2016-04-01

We study the Andrews-Gordon-Bressoud (AGB) generalisations of the Rogers-Ramanujan q-series identities in the context of cylindric partitions. We recall the definition of r-cylindric partitions, and provide a simple proof of Borodin’s product expression for their generating functions, that can be regarded as a limiting case of an unpublished proof by Krattenthaler. We also recall the relationships between the r-cylindric partition generating functions, the principal characters of {\\hat{{sl}}}r algebras, the {{\\boldsymbol{ M }}}r r,r+d minimal model characters of {{\\boldsymbol{ W }}}r algebras, and the r-string abaci generating functions, providing simple proofs for each. We then set r = 2, and use two-cylindric partitions to re-derive the AGB identities as follows. Firstly, we use Borodin’s product expression for the generating functions of the two-cylindric partitions with infinitely long parts, to obtain the product sides of the AGB identities, times a factor {(q;q)}∞ -1, which is the generating function of ordinary partitions. Next, we obtain a bijection from the two-cylindric partitions, via two-string abaci, into decorated versions of Bressoud’s restricted lattice paths. Extending Bressoud’s method of transforming between restricted paths that obey different restrictions, we obtain sum expressions with manifestly non-negative coefficients for the generating functions of the two-cylindric partitions which contains a factor {(q;q)}∞ -1. Equating the product and sum expressions of the same two-cylindric partitions, and canceling a factor of {(q;q)}∞ -1 on each side, we obtain the AGB identities.

A Study of the Thermal Environment Developed by a Traveling Slipper at High Velocity

DTIC Science & Technology

2013-03-01

Power Partition Function The next partition function takes the same formulation as the powered function but now the exponent is squared. The...function and note the squared term in the exponent . 66 Equation 4.27 (4.36) Thus far the three partition functions each give a predicted...hypothesized that the function would fall somewhere between the first exponential decay function and the power function. However, by squaring the exponent

Experimental Energy Levels and Partition Function of the 12C2 Molecule

NASA Astrophysics Data System (ADS)

Furtenbacher, Tibor; Szabó, István; Császár, Attila G.; Bernath, Peter F.; Yurchenko, Sergei N.; Tennyson, Jonathan

2016-06-01

The carbon dimer, the 12C2 molecule, is ubiquitous in astronomical environments. Experimental-quality rovibronic energy levels are reported for 12C2, based on rovibronic transitions measured for and among its singlet, triplet, and quintet electronic states, reported in 42 publications. The determination utilizes the Measured Active Rotational-Vibrational Energy Levels (MARVEL) technique. The 23,343 transitions measured experimentally and validated within this study determine 5699 rovibronic energy levels, 1325, 4309, and 65 levels for the singlet, triplet, and quintet states investigated, respectively. The MARVEL analysis provides rovibronic energies for six singlet, six triplet, and two quintet electronic states. For example, the lowest measurable energy level of the {{a}}{}3{{{\\Pi }}}{{u}} state, corresponding to the J = 2 total angular momentum quantum number and the F 1 spin-multiplet component, is 603.817(5) cm-1. This well-determined energy difference should facilitate observations of singlet-triplet intercombination lines, which are thought to occur in the interstellar medium and comets. The large number of highly accurate and clearly labeled transitions that can be derived by combining MARVEL energy levels with computed temperature-dependent intensities should help a number of astrophysical observations as well as corresponding laboratory measurements. The experimental rovibronic energy levels, augmented, where needed, with ab initio variational ones based on empirically adjusted and spin-orbit coupled potential energy curves obtained using the Duo code, are used to obtain a highly accurate partition function, and related thermodynamic data, for 12C2 up to 4000 K.

Task-specific image partitioning.

PubMed

Kim, Sungwoong; Nowozin, Sebastian; Kohli, Pushmeet; Yoo, Chang D

2013-02-01

Image partitioning is an important preprocessing step for many of the state-of-the-art algorithms used for performing high-level computer vision tasks. Typically, partitioning is conducted without regard to the task in hand. We propose a task-specific image partitioning framework to produce a region-based image representation that will lead to a higher task performance than that reached using any task-oblivious partitioning framework and existing supervised partitioning framework, albeit few in number. The proposed method partitions the image by means of correlation clustering, maximizing a linear discriminant function defined over a superpixel graph. The parameters of the discriminant function that define task-specific similarity/dissimilarity among superpixels are estimated based on structured support vector machine (S-SVM) using task-specific training data. The S-SVM learning leads to a better generalization ability while the construction of the superpixel graph used to define the discriminant function allows a rich set of features to be incorporated to improve discriminability and robustness. We evaluate the learned task-aware partitioning algorithms on three benchmark datasets. Results show that task-aware partitioning leads to better labeling performance than the partitioning computed by the state-of-the-art general-purpose and supervised partitioning algorithms. We believe that the task-specific image partitioning paradigm is widely applicable to improving performance in high-level image understanding tasks.

Intersecting surface defects and instanton partition functions

NASA Astrophysics Data System (ADS)

Pan, Yiwen; Peelaers, Wolfger

2017-07-01

We analyze intersecting surface defects inserted in interacting four-dimensional N=2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared fixed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like configurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. Our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Off-diagonal series expansion for quantum partition functions

NASA Astrophysics Data System (ADS)

Hen, Itay

2018-05-01

We derive an integral-free thermodynamic perturbation series expansion for quantum partition functions which enables an analytical term-by-term calculation of the series. The expansion is carried out around the partition function of the classical component of the Hamiltonian with the expansion parameter being the strength of the off-diagonal, or quantum, portion. To demonstrate the usefulness of the technique we analytically compute to third order the partition functions of the 1D Ising model with longitudinal and transverse fields, and the quantum 1D Heisenberg model.

Water Dimer Concentrations in The Atmosphere

NASA Astrophysics Data System (ADS)

Saykally, R. J.

2000-03-01

The water dimer concentration present in water vapor under equilibrium conditions is rigorously determined as a function of temperature, pressure, and relative humidity via explicit calculations of partition functions on the VRT (ASP-W) potential surface using the SWPS method. Dimer vapor fractions as large as 4.6x10*3 are calculated under tropospheric conditions, and should have observable consequences on chemistry and physical properties of the atmosphere. There has been much recent interest and speculation regarding possible effects of water clusters on the chemistry and radiation balance of the atmosphere. For example, it has been proposed that vibrational overtones of the water dimer absorb solar radiation and account for a significant part of the *anomalous absorption* of the atmosphere, although recent measurements do not support this claim. Similarly, the presence of water dimers has been predicted to accelerate the formation of acid rain, and homogeneous nucleation of raindrops. In all of these contexts, the crucial unknown is the concentration of water dimers present under the specified conditions of temperature, pressure, and relative humidity.

Modelling dynamics in protein crystal structures by ensemble refinement

PubMed Central

Burnley, B Tom; Afonine, Pavel V; Adams, Paul D; Gros, Piet

2012-01-01

Single-structure models derived from X-ray data do not adequately account for the inherent, functionally important dynamics of protein molecules. We generated ensembles of structures by time-averaged refinement, where local molecular vibrations were sampled by molecular-dynamics (MD) simulation whilst global disorder was partitioned into an underlying overall translation–libration–screw (TLS) model. Modeling of 20 protein datasets at 1.1–3.1 Å resolution reduced cross-validated Rfree values by 0.3–4.9%, indicating that ensemble models fit the X-ray data better than single structures. The ensembles revealed that, while most proteins display a well-ordered core, some proteins exhibit a ‘molten core’ likely supporting functionally important dynamics in ligand binding, enzyme activity and protomer assembly. Order–disorder changes in HIV protease indicate a mechanism of entropy compensation for ordering the catalytic residues upon ligand binding by disordering specific core residues. Thus, ensemble refinement extracts dynamical details from the X-ray data that allow a more comprehensive understanding of structure–dynamics–function relationships. DOI: http://dx.doi.org/10.7554/eLife.00311.001 PMID:23251785

Single-shot hyperspectral coherent Raman planar imaging in the range 0–4200 cm⁻¹

DOE PAGES

Bohlin, Alexis; Kliewer, Christopher J.

2014-10-23

We propose a technique for ultrabroadband planar coherent Raman spectroscopy that enables wideband chemically selective mapping of molecular partition functions in the gas-phase within a single-laser-shot. A spectral region spanning 0–4200 cm⁻¹ is excited simultaneously, in principle allowing for coherent planar imaging of most all fundamental Raman-active modes. This unique instantaneous and spatially correlated assessment enables multiplexed studies of transient dynamical systems in a two-dimensional (2D) field. Here, we demonstrate single-laser-shot high temperature diagnostics of H₂, with spatially resolved 2D measurement of transitions of both the pure-rotational H₂ S-branch and the vibrational H₂ Q-branch, analyzing the temperature contour of amore » reacting fuel-species as it evolves at a flame-front.« less

Quantum corrections to Bekenstein-Hawking black hole entropy and gravity partition functions

NASA Astrophysics Data System (ADS)

Bytsenko, A. A.; Tureanu, A.

2013-08-01

Algebraic aspects of the computation of partition functions for quantum gravity and black holes in AdS3 are discussed. We compute the sub-leading quantum corrections to the Bekenstein-Hawking entropy. It is shown that the quantum corrections to the classical result can be included systematically by making use of the comparison with conformal field theory partition functions, via the AdS3/CFT2 correspondence. This leads to a better understanding of the role of modular and spectral functions, from the point of view of the representation theory of infinite-dimensional Lie algebras. Besides, the sum of known quantum contributions to the partition function can be presented in a closed form, involving the Patterson-Selberg spectral function. These contributions can be reproduced in a holomorphically factorized theory whose partition functions are associated with the formal characters of the Virasoro modules. We propose a spectral function formulation for quantum corrections to the elliptic genus from supergravity states.

Exact Path Integral for 3D Quantum Gravity.

PubMed

Iizuka, Norihiro; Tanaka, Akinori; Terashima, Seiji

2015-10-16

Three-dimensional Euclidean pure gravity with a negative cosmological constant can be formulated in terms of the Chern-Simons theory, classically. This theory can be written in a supersymmetric way by introducing auxiliary gauginos and scalars. We calculate the exact partition function of this Chern-Simons theory by using the localization technique. Thus, we obtain the quantum gravity partition function, assuming that it can be obtained nonperturbatively by summing over partition functions of the Chern-Simons theory on topologically different manifolds. The resultant partition function is modular invariant, and, in the case in which the central charge is expected to be 24, it is the J function, predicted by Witten.

New approach to canonical partition functions computation in Nf=2 lattice QCD at finite baryon density

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D. L.; Goy, V. A.; Molochkov, A. V.; Nakamura, Atsushi; Nikolaev, A. A.; Zakharov, V. I.

2017-05-01

We propose and test a new approach to computation of canonical partition functions in lattice QCD at finite density. We suggest a few steps procedure. We first compute numerically the quark number density for imaginary chemical potential i μq I . Then we restore the grand canonical partition function for imaginary chemical potential using the fitting procedure for the quark number density. Finally we compute the canonical partition functions using high precision numerical Fourier transformation. Additionally we compute the canonical partition functions using the known method of the hopping parameter expansion and compare results obtained by two methods in the deconfining as well as in the confining phases. The agreement between two methods indicates the validity of the new method. Our numerical results are obtained in two flavor lattice QCD with clover improved Wilson fermions.

Intersecting surface defects and instanton partition functions

DOE PAGES

Pan, Yiwen; Peelaers, Wolfger

2017-07-14

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Intersecting surface defects and instanton partition functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Pan, Yiwen; Peelaers, Wolfger

We analyze intersecting surface defects inserted in interacting four-dimensional N = 2 supersymmetric quantum field theories. We employ the realization of a class of such systems as the infrared xed points of renormalization group flows from larger theories, triggered by perturbed Seiberg-Witten monopole-like con gurations, to compute their partition functions. These results are cast into the form of a partition function of 4d/2d/0d coupled systems. In conclusion, our computations provide concrete expressions for the instanton partition function in the presence of intersecting defects and we study the corresponding ADHM model.

Dynamics of the F(-) + CH3I → HF + CH2I(-) Proton Transfer Reaction.

PubMed

Zhang, Jiaxu; Xie, Jing; Hase, William L

2015-12-17

Direct chemical dynamics simulations, at collision energies Erel of 0.32 and 1.53 eV, were performed to obtain an atomistic understanding of the F(-) + CH3I reaction dynamics. There is only the F(-) + CH3I → CH3F + I(-) bimolecular nucleophilic substitution SN2 product channel at 0.32 eV. Increasing Erel to 1.53 eV opens the endothermic F(-) + CH3I → HF + CH2I(-) proton transfer reaction, which is less competitive than the SN2 reaction. The simulations reveal proton transfer occurs by two direct atomic-level mechanisms, rebound and stripping, and indirect mechanisms, involving formation of the F(-)···HCH2I complex and the roundabout. For the indirect trajectories all of the CH2I(-) is formed with zero-point energy (ZPE), while for the direct trajectories 50% form CH2I(-) without ZPE. Without a ZPE constraint for CH2I(-), the reaction cross sections for the rebound, stripping, and indirect mechanisms are 0.2 ± 0.1, 1.2 ± 0.4, and 0.7 ± 0.2 Å(2), respectively. Discarding trajectories that do not form CH2I(-) with ZPE reduces the rebound and stripping cross sections to 0.1 ± 0.1 and 0.7 ± 0.5 Å(2). The HF product is formed rotationally and vibrationally unexcited. The average value of J is 2.6 and with histogram binning n = 0. CH2I(-) is formed rotationally excited. The partitioning between CH2I(-) vibration and HF + CH2I(-) relative translation energy depends on the treatment of CH2I(-) ZPE. Without a CH2I(-) ZPE constraint the energy partitioning is primarily to relative translation with little CH2I(-) vibration. With a ZPE constraint, energy partitioning to CH2I(-) rotation, CH2I(-) vibration, and relative translation are statistically the same. The overall F(-) + CH3I rate constant at Erel of both 0.32 and 1.53 eV is in good agreement with experiment and negligibly affected by the treatment of CH2I(-) ZPE, since the SN2 reaction is the major contributor to the total reaction rate constant. The potential energy surface and reaction dynamics for F(-) + CH3I proton transfer are compared with those reported previously (J. Phys. Chem. A 2013, 117, 7162-7178) for the isoelectronic OH(-) + CH3I reaction.

The partition function of the Bures ensemble as the τ-function of BKP and DKP hierarchies: continuous and discrete

NASA Astrophysics Data System (ADS)

Hu, Xing-Biao; Li, Shi-Hao

2017-07-01

The relationship between matrix integrals and integrable systems was revealed more than 20 years ago. As is known, matrix integrals over a Gaussian ensemble used in random matrix theory could act as the τ-function of several hierarchies of integrable systems. In this article, we will show that the time-dependent partition function of the Bures ensemble, whose measure has many interesting geometric properties, could act as the τ-function of BKP and DKP hierarchies. In addition, if discrete time variables are introduced, then this partition function could act as the τ-function of discrete BKP and DKP hierarchies. In particular, there are some links between the partition function of the Bures ensemble and Toda-type equations.

On the physical origins of interaction-induced vibrational (hyper)polarizabilities.

PubMed

Zaleśny, Robert; Garcia-Borràs, Marc; Góra, Robert W; Medved', Miroslav; Luis, Josep M

2016-08-10

This paper presents the results of a pioneering exploration of the physical origins of vibrational contributions to the interaction-induced electric properties of molecular complexes. In order to analyze the excess nuclear relaxation (hyper)polarizabilities, a new scheme was proposed which relies on the computationally efficient Bishop-Hasan-Kirtman method for determining the nuclear relaxation contributions to electric properties. The extension presented herein is general and can be used with any interaction-energy partitioning method. As an example, in this study we employed the variational-perturbational interaction-energy decomposition scheme (at the MP2/aug-cc-pVQZ level) and the extended transition state method by employing three exchange-correlation functionals (BLYP, LC-BLYP, and LC-BLYP-dDsC) to study the excess properties of the HCN dimer. It was observed that the first-order electrostatic contribution to the excess nuclear relaxation polarizability cancels with the negative exchange repulsion term out to a large extent, resulting in a positive value of Δα(nr) due to the contributions from the delocalization and the dispersion terms. In the case of the excess nuclear relaxation first hyperpolarizability, the pattern of interaction contributions is very similar to that for Δα(nr), both in terms of their sign as well as relative magnitude. Finally, our results show that the LC-BLYP and LC-BLYP-dDsC functionals, which yield smaller values of the orbital relaxation term than BLYP, are more successful in predicting excess properties.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip; Garg, Sanjay; Holowecky, Brian

1992-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

A parameter optimization approach to controller partitioning for integrated flight/propulsion control application

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Garg, Sanjay; Holowecky, Brian R.

1993-01-01

A parameter optimization framework is presented to solve the problem of partitioning a centralized controller into a decentralized hierarchical structure suitable for integrated flight/propulsion control implementation. The controller partitioning problem is briefly discussed and a cost function to be minimized is formulated, such that the resulting 'optimal' partitioned subsystem controllers will closely match the performance (including robustness) properties of the closed-loop system with the centralized controller while maintaining the desired controller partitioning structure. The cost function is written in terms of parameters in a state-space representation of the partitioned sub-controllers. Analytical expressions are obtained for the gradient of this cost function with respect to parameters, and an optimization algorithm is developed using modern computer-aided control design and analysis software. The capabilities of the algorithm are demonstrated by application to partitioned integrated flight/propulsion control design for a modern fighter aircraft in the short approach to landing task. The partitioning optimization is shown to lead to reduced-order subcontrollers that match the closed-loop command tracking and decoupling performance achieved by a high-order centralized controller.

Effect of a viscoelastic admixture on transient vibration in a concrete and steel floor

NASA Astrophysics Data System (ADS)

Moiseev, Neil

1992-02-01

The typical concrete and steel building structure has very little inherent damping, resulting in a very large Q, a measure of the sharpness of the amplitude response at resonance. Some damping effects are provided through the inertia and friction provided by a building''s full height partitions, hung ceilings, furniture, and suspended ducts and piping. These items have an effect on the very low amplitude vibration that affects sensitive laboratory equipment and the processes used in the microelectronic industry. This paper presents studies of transient vibration of floors in two existing buildings. The floors have been treated by adding a two inch thick concrete topping to the structural floor. This additional layer of concrete was treated by using a viscoelastic damping admixture in place of some of the water used to form the concrete. The admixture can dramatically reduce the Q of concrete from the normal 200 to between 20 and 50, depending on the amount of admixture used per yard of concrete. The measured velocity and frequency of the transient vibration excited by footfalls is compared to the predicted velocity and frequency of the same floor structure without the damping admixture. A formula to predict the peak transient vibration velocity due to footfalls for a concrete floor with a viscoelastic admixture is proposed.

Use of JANAF Tables in Equilibrium Calculations and Partition Function Calculations for an Undergraduate Physical Chemistry Course

ERIC Educational Resources Information Center

Cleary, David A.

2014-01-01

The usefulness of the JANAF tables is demonstrated with specific equilibrium calculations. An emphasis is placed on the nature of standard chemical potential calculations. Also, the use of the JANAF tables for calculating partition functions is examined. In the partition function calculations, the importance of the zero of energy is highlighted.

Exact partition functions for gauge theories on Rλ3

NASA Astrophysics Data System (ADS)

Wallet, Jean-Christophe

2016-11-01

The noncommutative space Rλ3, a deformation of R3, supports a 3-parameter family of gauge theory models with gauge-invariant harmonic term, stable vacuum and which are perturbatively finite to all orders. Properties of this family are discussed. The partition function factorizes as an infinite product of reduced partition functions, each one corresponding to the reduced gauge theory on one of the fuzzy spheres entering the decomposition of Rλ3. For a particular sub-family of gauge theories, each reduced partition function is exactly expressible as a ratio of determinants. A relation with integrable 2-D Toda lattice hierarchy is indicated.

The Shock and Vibration Digest, Volume 17, Number 8

DTIC Science & Technology

1985-08-01

ate, transmit, and radiate audible sound. dures are based on acoustic power flow, statistical energy analysis (SEA), and modal methods [22-283. A...modified partition area. features of the acoustic field. I.--1 85-1642 Statistical Energy Analysis , Structural Reso- nances, and Beam Networks BUILDING...energy methods, Structural resonance L.J. Lee Heriot-Watt Univ., Chambers St., Edinburgh The statistical energy analysis method is EHI 1HX, Scotland

Orientifolding of the ABJ Fermi gas

NASA Astrophysics Data System (ADS)

Okuyama, Kazumi

2016-03-01

The grand partition functions of ABJ theory can be factorized into even and odd parts under the reflection of fermion coordinate in the Fermi gas approach. In some cases, the even/odd part of ABJ grand partition function is equal to that of {N}=5O(n)× USp({n}^') theory, hence it is natural to think of the even/odd projection of grand partition function as an orientifolding of ABJ Fermi gas system. By a systematic WKB analysis, we determine the coefficients in the perturbative part of grand potential of such orientifold ABJ theory. We also find the exact form of the first few "half-instanton" corrections coming from the twisted sector of the reflection of fermion coordinate. For the Chern-Simons level k = 2 ,4 ,8 we find closed form expressions of the grand partition functions of orientifold ABJ theory, and for k = 2 , 4 we prove the functional relations among the grand partition functions conjectured in arXiv:1410.7658.

A Systematic Approach for Computing Zero-Point Energy, Quantum Partition Function, and Tunneling Effect Based on Kleinert's Variational Perturbation Theory.

PubMed

Wong, Kin-Yiu; Gao, Jiali

2008-09-09

In this paper, we describe an automated integration-free path-integral (AIF-PI) method, based on Kleinert's variational perturbation (KP) theory, to treat internuclear quantum-statistical effects in molecular systems. We have developed an analytical method to obtain the centroid potential as a function of the variational parameter in the KP theory, which avoids numerical difficulties in path-integral Monte Carlo or molecular dynamics simulations, especially at the limit of zero-temperature. Consequently, the variational calculations using the KP theory can be efficiently carried out beyond the first order, i.e., the Giachetti-Tognetti-Feynman-Kleinert variational approach, for realistic chemical applications. By making use of the approximation of independent instantaneous normal modes (INM), the AIF-PI method can readily be applied to many-body systems. Previously, we have shown that in the INM approximation, the AIF-PI method is accurate for computing the quantum partition function of a water molecule (3 degrees of freedom) and the quantum correction factor for the collinear H(3) reaction rate (2 degrees of freedom). In this work, the accuracy and properties of the KP theory are further investigated by using the first three order perturbations on an asymmetric double-well potential, the bond vibrations of H(2), HF, and HCl represented by the Morse potential, and a proton-transfer barrier modeled by the Eckart potential. The zero-point energy, quantum partition function, and tunneling factor for these systems have been determined and are found to be in excellent agreement with the exact quantum results. Using our new analytical results at the zero-temperature limit, we show that the minimum value of the computed centroid potential in the KP theory is in excellent agreement with the ground state energy (zero-point energy) and the position of the centroid potential minimum is the expectation value of particle position in wave mechanics. The fast convergent property of the KP theory is further examined in comparison with results from the traditional Rayleigh-Ritz variational approach and Rayleigh-Schrödinger perturbation theory in wave mechanics. The present method can be used for thermodynamic and quantum dynamic calculations, including to systematically determine the exact value of zero-point energy and to study kinetic isotope effects for chemical reactions in solution and in enzymes.

Computational Prediction of Kinetic Rate Constants

DTIC Science & Technology

2006-11-30

without requiring additional data. Zero-point energy ( ZPE ) anharmonicity has a large effect on the accuracy of approximate partition function estimates. If...the accurate ZPE is taken into account, separable approximation partition functions using the most accurate torsion treatment and harmonic treatments...for the remaining degrees of freedom agree with accurate QM partition functions to within a mean accuracy of 9%. If no ZPE anharmonicity correction

Partitioning of Nb, Mo, Ba, Ce, Pb, Th and U between immiscible carbonate and silicate liquids: Evaluating the effects of P2O5,F, and carbonate composition

NASA Technical Reports Server (NTRS)

Jones, J. H.; Walker, D.

1993-01-01

Previously we have reported carbonate liq./silicate liq. partition coefficients (D) for a standard suite of trace elements (Nb, Mo, Ba, Ce, Pb, Th, and U) and Ra and Pa as well. In brief, we have found that immiscible liquid partitioning is a strong function of temperature. As the critical temperature of the carbonate-silicate solvus is approached, all partition coefficients approach unity. Additionally, for the overwhelming majority of the partitioning elements, InD is a linear function of 'ionic field strength,' z/r, where z is the charge of the partitioned cation and r is its ionic radius.

ExoMol line lists XXV: a hot line list for silicon sulphide, SiS

NASA Astrophysics Data System (ADS)

Upadhyay, Apoorva; Conway, Eamon K.; Tennyson, Jonathan; Yurchenko, Sergei N.

2018-06-01

SiS has long been observed in the circumstellar medium of the carbon-rich star IRC+10216 CW Leo. Comprehensive and accurate rotation-vibrational line lists and partition functions are computed for 12 isotopologues of silicon sulphide (28Si32S, 28Si34S, 29Si32S, 28Si33S, 30Si32S, 29Si34S, 30Si34S, 28Si36S, 29Si33S, 29Si36S, 30Si33S, and 30Si36S) in its ground (X 1Σ+) electronic state. The calculations employ an existing spectroscopically accurate potential energy curve (PEC) derived from experimental measurements and a newly computed ab initio dipole moment curve (DMC). The 28Si32S line list includes 10 104 states and 91 715 transitions. These line lists are available from the ExoMol website (www.exomol.com) and the CDS data base.

ExoMol line lists XXVIII: The rovibronic spectrum of AlH

NASA Astrophysics Data System (ADS)

Yurchenko, Sergei N.; Williams, Henry; Leyland, Paul C.; Lodi, Lorenzo; Tennyson, Jonathan

2018-06-01

A new line list for AlH is produced. The WYLLoT line list spans two electronic states X 1Σ+ and A 1Π. A diabatic model is used to model the shallow potential energy curve of the A 1Π state, which has a strong pre-dissociative character with only two bound vibrational states. Both potential energy curves are empirical and were obtained by fitting to experimentally derived energies of the X 1Σ+ and A 1Π electronic states using the diatomic nuclear motion codes DPOTFIT and DUO. High temperature line lists plus partition functions and lifetimes for three isotopologues 27AlH, 27AlD and 26AlH were generated using ab initio dipole moments. The line lists cover both the X-X and A-X systems and are made available in electronic form at the CDS and ExoMol databases.

3d expansions of 5d instanton partition functions

NASA Astrophysics Data System (ADS)

Nieri, Fabrizio; Pan, Yiwen; Zabzine, Maxim

2018-04-01

We propose a set of novel expansions of Nekrasov's instanton partition functions. Focusing on 5d supersymmetric pure Yang-Mills theory with unitary gauge group on C_{q,{t}^{-1}}^2× S^1 , we show that the instanton partition function admits expansions in terms of partition functions of unitary gauge theories living on the 3d subspaces C_q× S^1 , C_{t^{-1}}× S^1 and their intersection along S^1 . These new expansions are natural from the BPS/CFT viewpoint, as they can be matched with W q,t correlators involving an arbitrary number of screening charges of two kinds. Our constructions generalize and interpolate existing results in the literature.

Equivalence of several descriptions for 6d SCFT

NASA Astrophysics Data System (ADS)

Hayashi, Hirotaka; Kim, Sung-Soo; Lee, Kimyeong; Yagi, Futoshi

2017-01-01

We show that the three different looking BPS partition functions, namely the elliptic genus of the 6d N=(1, 0) Sp(1) gauge theory with 10 flavors and a tensor multiplet, the Nekrasov partition function of the 5d N=1 Sp(2) gauge theory with 10 flavors, and the Nekrasov partition function of the 5d N=1 SU(3) gauge theory with 10 flavors, are all equal to each other under specific maps among gauge theory parameters. This result strongly suggests that the three gauge theories have an identical UV fixed point. Type IIB 5-brane web diagrams play an essential role to compute the SU(3) Nekrasov partition function as well as establishing the maps.

Rovibrational Line Lists for Nine Isotopologues of CO Suitable for Modeling and Interpreting Spectra at Very High Temperatures and Diverse Environments

NASA Astrophysics Data System (ADS)

Li, G.; Gordon, I. E.; Rothman, L. S.; Tan, Y.; Hu, S.-M.; Kassi, S.; Campargue, A.

2014-06-01

In order to improve and extend the existing HITRAN database1 and HITEMP2data for carbon monoxide, the ro-vibrational line lists were computed for all transitions of nine isotopologues of the CO molecule, namely 12C16O, 12C17O, 12C18O, 13C16O, 13C17O, 13C18O, 14C16O, 14C17O, and 14C18O in the electronic ground state up to v = 41 and J = 150. Line positions and intensity calculations were carried out using a newly-determined piece-wise dipole moment function (DMF) in conjunction with the wavefunctions calculated from a previous experimentally-determined potential energy function of Coxon and Hajigeorgiou3. Ab initio calculations and a direct-fit method which simultaneously fits all the reliable experimental ro-vibrational matrix elements has been used to construct the piecewise dipole moment function. To provide additional input parameters into the fit, new Cavity Ring Down Spectroscopy experiments were carried out to enable measurements of the lines in the 4-0 band with low uncertainty (Grenoble) as well as the first measurements of lines in the 6-0 band (Hefei). Accurate partition sums have been derived through direct summation for a temperature range from 1 to 9000 Kelvin. A complete set of broadening and shift parameters is also provided and now include parameters induced by CO2 and H2 in order to aid planetary applications. as part of the GNU EPrints system , and is freely redistributable under the GPL .

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli’s principle: An application to vocal folds vibration

PubMed Central

Zhang, Lucy T.; Yang, Jubiao

2017-01-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli’s principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli’s principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions. PMID:29527541

Evaluation of aerodynamic characteristics of a coupled fluid-structure system using generalized Bernoulli's principle: An application to vocal folds vibration.

PubMed

Zhang, Lucy T; Yang, Jubiao

2016-12-01

In this work we explore the aerodynamics flow characteristics of a coupled fluid-structure interaction system using a generalized Bernoulli equation derived directly from the Cauchy momentum equations. Unlike the conventional Bernoulli equation where incompressible, inviscid, and steady flow conditions are assumed, this generalized Bernoulli equation includes the contributions from compressibility, viscous, and unsteadiness, which could be essential in defining aerodynamic characteristics. The application of the derived Bernoulli's principle is on a fully-coupled fluid-structure interaction simulation of the vocal folds vibration. The coupled system is simulated using the immersed finite element method where compressible Navier-Stokes equations are used to describe the air and an elastic pliable structure to describe the vocal fold. The vibration of the vocal fold works to open and close the glottal flow. The aerodynamics flow characteristics are evaluated using the derived Bernoulli's principles for a vibration cycle in a carefully partitioned control volume based on the moving structure. The results agree very well to experimental observations, which validate the strategy and its use in other types of flow characteristics that involve coupled fluid-structure interactions.

On N = 1 partition functions without R-symmetry

DOE PAGES

Knodel, Gino; Liu, James T.; Zayas, Leopoldo A. Pando

2015-03-25

Here, we examine the dependence of four-dimensional Euclidean N = 1 partition functions on coupling constants. In particular, we focus on backgrounds without R-symmetry, which arise in the rigid limit of old minimal supergravity. Backgrounds preserving a single supercharge may be classified as having either trivial or SU(2) structure, with the former including S 4. We show that, in the absence of additional symmetries, the partition function depends non-trivially on all couplings in the trivial structure case, and (anti)-holomorphically on couplings in the SU(2) structure case. In both cases, this allows for ambiguities in the form of finite counterterms, whichmore » in principle render the partition function unphysical. However, we argue that on dimensional grounds, ambiguities are restricted to finite powers in relevant couplings, and can therefore be kept under control. On the other hand, for backgrounds preserving supercharges of opposite chiralities, the partition function is completely independent of all couplings. In this case, the background admits an R-symmetry, and the partition function is physical, in agreement with the results obtained in the rigid limit of new minimal supergravity. Based on a systematic analysis of supersymmetric invariants, we also demonstrate that N = 1 localization is not possible for backgrounds without R-symmetry.« less

Boundary perimeter Bethe ansatz

NASA Astrophysics Data System (ADS)

Frassek, Rouven

2017-06-01

We study the partition function of the six-vertex model in the rational limit on arbitrary Baxter lattices with reflecting boundary. Every such lattice is interpreted as an invariant of the twisted Yangian. This identification allows us to relate the partition function of the vertex model to the Bethe wave function of an open spin chain. We obtain the partition function in terms of creation operators on a reference state from the algebraic Bethe ansatz and as a sum of permutations and reflections from the coordinate Bethe ansatz.

Strong coupling strategy for fluid-structure interaction problems in supersonic regime via fixed point iteration

NASA Astrophysics Data System (ADS)

Storti, Mario A.; Nigro, Norberto M.; Paz, Rodrigo R.; Dalcín, Lisandro D.

2009-03-01

In this paper some results on the convergence of the Gauss-Seidel iteration when solving fluid/structure interaction problems with strong coupling via fixed point iteration are presented. The flow-induced vibration of a flat plate aligned with the flow direction at supersonic Mach number is studied. The precision of different predictor schemes and the influence of the partitioned strong coupling on stability is discussed.

Elliptic supersymmetric integrable model and multivariable elliptic functions

NASA Astrophysics Data System (ADS)

Motegi, Kohei

2017-12-01

We investigate the elliptic integrable model introduced by Deguchi and Martin [Int. J. Mod. Phys. A 7, Suppl. 1A, 165 (1992)], which is an elliptic extension of the Perk-Schultz model. We introduce and study a class of partition functions of the elliptic model by using the Izergin-Korepin analysis. We show that the partition functions are expressed as a product of elliptic factors and elliptic Schur-type symmetric functions. This result resembles recent work by number theorists in which the correspondence between the partition functions of trigonometric models and the product of the deformed Vandermonde determinant and Schur functions were established.

Prevalence and characteristics of vibrator use by men in the United States.

PubMed

Reece, Michael; Herbenick, Debra; Sanders, Stephanie A; Dodge, Brian; Ghassemi, Annahita; Fortenberry, J Dennis

2009-07-01

While vibrating products have been recommended by clinicians for the treatment of male sexual dysfunctions, knowledge is lacking with regard to the prevalence of vibrator use among men in the United States, the characteristics of men who use vibrators, and whether there are relations between vibrator use and sexual function among men. To establish lifetime and recent prevalence rates for vibrator use by men in the United States, to document the characteristics of men who use vibrators and their reasons for using vibrators, and to explore relations between men's vibrator use and sexual function. During April 2008, data were collected from a population-based cross-sectional survey of 1,047 men aged 18-60 years in the United States. Analyses were conducted using post-stratification data weights. Measures included sociodemographics, health status and health-related behaviors, sexual behaviors, vibrator use, and sexual function. For both solo and partnered sexual activities, the prevalence of men who had incorporated a vibrator into sexual activities during their lives was 44.8%, with 10.0% having done so in the past month, 14.2% in the past year, and 20.5% over 1 year ago. Men who had used vibrators, particularly those with more recent use, were more likely to report participation in sexual health promoting behaviors, such as testicular self-exam. Men who had used vibrators recently also scored higher on four of the five domains of the International Index of Erectile Function (erectile function, intercourse satisfaction, orgasmic function, and sexual desire). Among men in the United States, vibrator use during solo and partnered sexual interactions is common and is associated with a wide array of positive sexual health characteristics. Future research should continue to explore ways in which men incorporate vibrators into solo sexual acts, partnered sexual play, and sexual intercourse.

Graviton 1-loop partition function for 3-dimensional massive gravity

NASA Astrophysics Data System (ADS)

Gaberdiel, Matthias R.; Grumiller, Daniel; Vassilevich, Dmitri

2010-11-01

Thegraviton1-loop partition function in Euclidean topologically massivegravity (TMG) is calculated using heat kernel techniques. The partition function does not factorize holomorphically, and at the chiral point it has the structure expected from a logarithmic conformal field theory. This gives strong evidence for the proposal that the dual conformal field theory to TMG at the chiral point is indeed logarithmic. We also generalize our results to new massive gravity.

Recurrence relations in one-dimensional Ising models.

PubMed

da Conceição, C M Silva; Maia, R N P

2017-09-01

The exact finite-size partition function for the nonhomogeneous one-dimensional (1D) Ising model is found through an approach using algebra operators. Specifically, in this paper we show that the partition function can be computed through a trace from a linear second-order recurrence relation with nonconstant coefficients in matrix form. A relation between the finite-size partition function and the generalized Lucas polynomials is found for the simple homogeneous model, thus establishing a recursive formula for the partition function. This is an important property and it might indicate the possible existence of recurrence relations in higher-dimensional Ising models. Moreover, assuming quenched disorder for the interactions within the model, the quenched averaged magnetic susceptibility displays a nontrivial behavior due to changes in the ferromagnetic concentration probability.

Compressible fluids with Maxwell-type equations, the minimal coupling with electromagnetic field and the Stefan–Boltzmann law

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mendes, Albert C.R., E-mail: albert@fisica.ufjf.br; Takakura, Flavio I., E-mail: takakura@fisica.ufjf.br; Abreu, Everton M.C., E-mail: evertonabreu@ufrrj.br

In this work we have obtained a higher-derivative Lagrangian for a charged fluid coupled with the electromagnetic fluid and the Dirac’s constraints analysis was discussed. A set of first-class constraints fixed by noncovariant gauge condition were obtained. The path integral formalism was used to obtain the partition function for the corresponding higher-derivative Hamiltonian and the Faddeev–Popov ansatz was used to construct an effective Lagrangian. Through the partition function, a Stefan–Boltzmann type law was obtained. - Highlights: • Higher-derivative Lagrangian for a charged fluid. • Electromagnetic coupling and Dirac’s constraint analysis. • Partition function through path integral formalism. • Stefan–Boltzmann-kind lawmore » through the partition function.« less

Prevalence and characteristics of vibrator use by women in the United States: results from a nationally representative study.

PubMed

Herbenick, Debra; Reece, Michael; Sanders, Stephanie; Dodge, Brian; Ghassemi, Annahita; Fortenberry, J Dennis

2009-07-01

Although vibrators are commonly recommended by clinicians as adjunct to treatment for female sexual dysfunction, and for sexual enhancement, little is known about their prevalence or correlates of use. The aim of this study was to determine the lifetime and recent prevalence of women's vibrator use during masturbation and partnered sex, and the correlates of use related to sociodemographic variables, health behaviors, and sexual function. A nationally representative sample of 3,800 women aged 18-60 years were invited to participate in a cross-sectional Internet-based survey; 2,056 (54.1%) participated. The prevalence of vibrator use, the relationship between vibrator use and physical and psychological well-being (as assessed by the Centers for Disease Control and Prevention [CDC] Healthy Days measure) and health-promoting behaviors, the relationship between vibrator use and women's scores on the Female Sexual Function Index, and an assessment of the frequency and severity of side effects potentially associated with vibrator use. The prevalence of women's vibrator use was found to be 52.5% (95% CI 50.3-54.7%). Vibrator users were significantly more likely to have had a gynecologic exam during the past year (P < 0.001) and to have performed genital self-examination during the previous month (P < 0.001). Vibrator use was significantly related to several aspects of sexual function (i.e., desire, arousal, lubrication, orgasm, pain, overall function) with recent vibrator users scoring higher on most sexual function domains, indicating more positive sexual function. Most women (71.5%) reported having never experienced genital symptoms associated with vibrator use. There were no significant associations between vibrator use and participants' scores on the CDC Healthy Days Measures. Vibrator use among women is common, associated with health-promoting behaviors and positive sexual function, and rarely associated with side effects. Clinicians may find these data useful in responding to patients' sexual issues and recommending vibrator use to improve sexual function. Further research on the relationships between vibrator use and sexual health is warranted.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Herman, Michael F.; Currier, Robert P.; Peery, Travis B.

Intermolecular coupling of dipole moments is studied for a model system consisting of two diatomic molecules (AB monomers) arranged co-linearly and which can form non-covalently bound dimers. The dipolar coupling is a function of the bond length in each molecule as well as of the distance between the centers-of-mass of the two molecules. The calculations show that intermolecular coupling of the vibrations results in an isotope-dependent modification of the AB-AB intermolecular potential. This in turn alters the energies of the low-lying bound states of the dimers, producing isotope-dependent changes in the AB-AB dimer partition function. Explicit inclusion of intermolecular vibrationalmore » coupling then changes the predicted gas-dimer isotopic fractionation. In addition, a mass dependence in the intermolecular potential can also result in changes in the number of bound dimer states in an equilibrium mixture. This in turn leads to a significant dimer population shift in the model monomer-dimer equilibrium system considered here. Finally, the results suggest that intermolecular coupling terms should be considered when probing the origins of isotopic fractionation.« less

Wigner expansions for partition functions of nonrelativistic and relativistic oscillator systems

NASA Technical Reports Server (NTRS)

Zylka, Christian; Vojta, Guenter

1993-01-01

The equilibrium quantum statistics of various anharmonic oscillator systems including relativistic systems is considered within the Wigner phase space formalism. For this purpose the Wigner series expansion for the partition function is generalized to include relativistic corrections. The new series for partition functions and all thermodynamic potentials yield quantum corrections in terms of powers of h(sup 2) and relativistic corrections given by Kelvin functions (modified Hankel functions) K(sub nu)(mc(sup 2)/kT). As applications, the symmetric Toda oscillator, isotonic and singular anharmonic oscillators, and hindered rotators, i.e. oscillators with cosine potential, are addressed.

High-Frequency Vibration of the Organ of Corti in Vitro

NASA Astrophysics Data System (ADS)

Scherer, M. P.; Nowotny, M.; Dalhoff, E.; Zenner, H.-P.; Gummer, A. W.

2003-02-01

The mechanism by which the electromechanical force generated by the outer hair cells (OHC) produces the exquisite sensitivity, frequency selectivity and dynamic range of the cochlea is unknown. To address this question, we measured the electrically induced radial vibration pattern at different levels within the organ of Corti of the guinea pig. Two in vitro preparations were used: 1) a half turn including modiolar bone and cochlear partition, without tectorial membrane (TM); the basilar membrane (BM) was supported from its tympanal side. 2) A temporal bone preparation, where the bony wall was removed above and below the measurement location to permit introduction of electrodes. In the latter case, the cochlear partition was in its normal mechanical environment, with free swinging BM and with TM. Velocity of BM, reticular lamina (RL), and upper and lower sides of the TM in response to broadband electrical stimulation of the OHCs was measured with a laser Doppler vibrometer. The interferometer was sensitive enough to permit measurement without reflective beads or the like. The frequency range of the stimulation was 480 Hz - 70 kHz. Displacement amplitudes were constant up to 10 kHz, after which they dropped with -14 to -17 dB/oct. Moving across the RL in the radial direction, phase reversals characteristic of pivoting points occurred above the pillar cells and the outer tunnel. No phase reversals were observed on the BM and TM.

The iron-isotope fractionation dictated by the carboxylic functional: An ab-initio investigation

NASA Astrophysics Data System (ADS)

Ottonello, G.; Vetuschi Zuccolini, M.

2008-12-01

The ground-state geometries, electronic energies and vibrational properties of carboxylic complexes of iron were investigated both in vacuo and under the effect of a reaction field, to determine thermodynamic properties of iron-acetates and the role of the carboxylic functional on the isotopic imprinting of this metal in metalorganic complexation. The electronic energy, zero point corrections and thermal corrections of these substances at variational state were investigated at the DFT/B3LYP level of theory with different basis set expansions and the effect of the reaction field on the variational structures was investigated through the Polarized Continuun Model. Thermochemical cycle calculations, combined with solvation energy calculations and appropriate scaling from absolute to conventional properties allowed to compute the Gibbs free energy of formation from the elements of the investigated aqueous species and to select the best procedure to be applied in the successive vibrational analysis. The best compliance with the few existing thermodynamic data for these substances was obtained by coupling the gas phase calculations at DFT/B3LYP level with the [6-31G(d,p)]-[6-31G+(d,p)] (for cations and neutral molecules - anions; respectively) with solvation calculations adopting atomic radii optimized for the HF/6-31G(d) level of theory (UAHF). A vibrational analysis conducted on 54Fe, 56Fe, 57Fe and 58Fe gaseous isotopomers yielded reduced partition function ratios which increased not only with the nominal valence of the central cation, as expected, but, more importantly, with the extent of the complexation operated by the organic functional. Coupling thermodynamic data with separative effects it was shown that this last is controlled, as expected, by the relative bond strength of the complex in both aggregation states. Through the Integral Equation Formalism of the Polarized Continuum Model (IEFPCM) the effect of the ionic strength of the solution and of a T-dependent permittivity on the energy and separative effects of the solvated metalorganic complexes were analyzed in detail. The solvent effect in the standard state (hypothetical one-molal solution referred to infinite dilution; T = 298.15 K, P = 1 bar) is a limited reduction of the separative effects of all the isotopomeric couples. With an increase in T (and the concomitant decrease in the dielectric constant of the solvent) this effect diminishes progressively.

Asymptotics of quantum weighted Hurwitz numbers

NASA Astrophysics Data System (ADS)

Harnad, J.; Ortmann, Janosch

2018-06-01

This work concerns both the semiclassical and zero temperature asymptotics of quantum weighted double Hurwitz numbers. The partition function for quantum weighted double Hurwitz numbers can be interpreted in terms of the energy distribution of a quantum Bose gas with vanishing fugacity. We compute the leading semiclassical term of the partition function for three versions of the quantum weighted Hurwitz numbers, as well as lower order semiclassical corrections. The classical limit is shown to reproduce the simple single and double Hurwitz numbers studied by Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74). The KP-Toda τ-function that serves as generating function for the quantum Hurwitz numbers is shown to have the τ-function of Okounkov and Pandharipande (2000 Math. Res. Lett. 7 447–53, 2000 Lett. Math. Phys. 53 59–74) as its leading term in the classical limit, and, with suitable scaling, the same holds for the partition function, the weights and expectations of Hurwitz numbers. We also compute the zero temperature limit of the partition function and quantum weighted Hurwitz numbers. The KP or Toda τ-function serving as generating function for the quantum Hurwitz numbers are shown to give the one for Belyi curves in the zero temperature limit and, with suitable scaling, the same holds true for the partition function, the weights and the expectations of Hurwitz numbers.

Multilevel Green's function interpolation method for scattering from composite metallic and dielectric objects.

PubMed

Shi, Yan; Wang, Hao Gang; Li, Long; Chan, Chi Hou

2008-10-01

A multilevel Green's function interpolation method based on two kinds of multilevel partitioning schemes--the quasi-2D and the hybrid partitioning scheme--is proposed for analyzing electromagnetic scattering from objects comprising both conducting and dielectric parts. The problem is formulated using the surface integral equation for homogeneous dielectric and conducting bodies. A quasi-2D multilevel partitioning scheme is devised to improve the efficiency of the Green's function interpolation. In contrast to previous multilevel partitioning schemes, noncubic groups are introduced to discretize the whole EM structure in this quasi-2D multilevel partitioning scheme. Based on the detailed analysis of the dimension of the group in this partitioning scheme, a hybrid quasi-2D/3D multilevel partitioning scheme is proposed to effectively handle objects with fine local structures. Selection criteria for some key parameters relating to the interpolation technique are given. The proposed algorithm is ideal for the solution of problems involving objects such as missiles, microstrip antenna arrays, photonic bandgap structures, etc. Numerical examples are presented to show that CPU time is between O(N) and O(N log N) while the computer memory requirement is O(N).

Mixed quantum-classical studies of energy partitioning in unimolecular chemical reactions

NASA Astrophysics Data System (ADS)

Bladow, Landon Lowell

A mixed quantum-classical reaction path Hamiltonian method is utilized to study the dynamics of unimolecular reactions. The method treats motion along the reaction path classically and treats the transverse vibrations quantum mechanically. The theory leads to equations that predict the disposai of the exit-channel potential energy to product translation and vibration. In addition, vibrational state distributions are obtained for the product normal modes. Vibrational excitation results from the curvature of the minimum energy reaction path. The method is applied to six unimolecular reactions: HF elimination from fluoroethane, 1,1-difluoroethane, 1,1-difluoroethene, and trifluoromethane; and HCl elimination from chloroethane and acetyl chloride. The minimum energy paths were calculated at either the MP2 or B3LYP level of theory. In all cases, the majority of the vibrational excitation of the products occurs in the HX fragment. The results are compared to experimental data and other theoretical results, where available. The best agreement between the experimental and calculated HX vibrational distributions is found for the halogenated ethanes, and the experimental deduction that the majority of the HX vibrational excitation arises from the potential energy release is supported. It is believed that the excess energy provided in experiments contributes to the poorer agreement between experiment and theory observed for HF elimination from 1,1-difluoroethene and trifluoromethane. An attempt is described to incorporate a treatment of the excess energy into the present method. However, the sign of the curvature coupling elements is then found to affect the dynamics. Overall, the method appears to be an efficient dynamical tool for modeling the disposal of the exit-channel potential energy in unimolecular reactions.

Uncertain Henry's law constants compromise equilibrium partitioning calculations of atmospheric oxidation products

NASA Astrophysics Data System (ADS)

Wang, Chen; Yuan, Tiange; Wood, Stephen A.; Goss, Kai-Uwe; Li, Jingyi; Ying, Qi; Wania, Frank

2017-06-01

Gas-particle partitioning governs the distribution, removal, and transport of organic compounds in the atmosphere and the formation of secondary organic aerosol (SOA). The large variety of atmospheric species and their wide range of properties make predicting this partitioning equilibrium challenging. Here we expand on earlier work and predict gas-organic and gas-aqueous phase partitioning coefficients for 3414 atmospherically relevant molecules using COSMOtherm, SPARC Performs Automated Reasoning in Chemistry (SPARC), and poly-parameter linear free-energy relationships. The Master Chemical Mechanism generated the structures by oxidizing primary emitted volatile organic compounds. Predictions for gas-organic phase partitioning coefficients (KWIOM/G) by different methods are on average within 1 order of magnitude of each other, irrespective of the numbers of functional groups, except for predictions by COSMOtherm and SPARC for compounds with more than three functional groups, which have a slightly higher discrepancy. Discrepancies between predictions of gas-aqueous partitioning (KW/G) are much larger and increase with the number of functional groups in the molecule. In particular, COSMOtherm often predicts much lower KW/G for highly functionalized compounds than the other methods. While the quantum-chemistry-based COSMOtherm accounts for the influence of intra-molecular interactions on conformation, highly functionalized molecules likely fall outside of the applicability domain of the other techniques, which at least in part rely on empirical data for calibration. Further analysis suggests that atmospheric phase distribution calculations are sensitive to the partitioning coefficient estimation method, in particular to the estimated value of KW/G. The large uncertainty in KW/G predictions for highly functionalized organic compounds needs to be resolved to improve the quantitative treatment of SOA formation.

Thermodynamics and statistical mechanics. [thermodynamic properties of gases

NASA Technical Reports Server (NTRS)

1976-01-01

The basic thermodynamic properties of gases are reviewed and the relations between them are derived from the first and second laws. The elements of statistical mechanics are then formulated and the partition function is derived. The classical form of the partition function is used to obtain the Maxwell-Boltzmann distribution of kinetic energies in the gas phase and the equipartition of energy theorem is given in its most general form. The thermodynamic properties are all derived as functions of the partition function. Quantum statistics are reviewed briefly and the differences between the Boltzmann distribution function for classical particles and the Fermi-Dirac and Bose-Einstein distributions for quantum particles are discussed.

Random Partition Distribution Indexed by Pairwise Information

PubMed Central

Dahl, David B.; Day, Ryan; Tsai, Jerry W.

2017-01-01

We propose a random partition distribution indexed by pairwise similarity information such that partitions compatible with the similarities are given more probability. The use of pairwise similarities, in the form of distances, is common in some clustering algorithms (e.g., hierarchical clustering), but we show how to use this type of information to define a prior partition distribution for flexible Bayesian modeling. A defining feature of the distribution is that it allocates probability among partitions within a given number of subsets, but it does not shift probability among sets of partitions with different numbers of subsets. Our distribution places more probability on partitions that group similar items yet keeps the total probability of partitions with a given number of subsets constant. The distribution of the number of subsets (and its moments) is available in closed-form and is not a function of the similarities. Our formulation has an explicit probability mass function (with a tractable normalizing constant) so the full suite of MCMC methods may be used for posterior inference. We compare our distribution with several existing partition distributions, showing that our formulation has attractive properties. We provide three demonstrations to highlight the features and relative performance of our distribution. PMID:29276318

Understanding the magnitude dependence of PGA and PGV in NGA-West 2 data

USGS Publications Warehouse

Baltay, Annemarie S.; Hanks, Thomas C.

2014-01-01

The Next Generation Attenuation‐West 2 (NGA‐West 2) 2014 ground‐motion prediction equations (GMPEs) model ground motions as a function of magnitude and distance, using empirically derived coefficients (e.g., Bozorgniaet al., 2014); as such, these GMPEs do not clearly employ earthquake source parameters beyond moment magnitude (M) and focal mechanism. To better understand the magnitude‐dependent trends in the GMPEs, we build a comprehensive earthquake source‐based model to explain the magnitude dependence of peak ground acceleration and peak ground velocity in the NGA‐West 2 ground‐motion databases and GMPEs. Our model employs existing models (Hanks and McGuire, 1981; Boore, 1983, 1986; Anderson and Hough, 1984) that incorporate a point‐source Brune model, including a constant stress drop and the high‐frequency attenuation parameter κ0, random vibration theory, and a finite‐fault assumption at the large magnitudes to describe the data from magnitudes 3 to 8. We partition this range into four different magnitude regions, each of which has different functional dependences on M. Use of the four magnitude partitions separately allows greater understanding of what happens in any one subrange, as well as the limiting conditions between the subranges. This model provides a remarkably good fit to the NGA data for magnitudes from 3

Marginal Consistency: Upper-Bounding Partition Functions over Commutative Semirings.

PubMed

Werner, Tomás

2015-07-01

Many inference tasks in pattern recognition and artificial intelligence lead to partition functions in which addition and multiplication are abstract binary operations forming a commutative semiring. By generalizing max-sum diffusion (one of convergent message passing algorithms for approximate MAP inference in graphical models), we propose an iterative algorithm to upper bound such partition functions over commutative semirings. The iteration of the algorithm is remarkably simple: change any two factors of the partition function such that their product remains the same and their overlapping marginals become equal. In many commutative semirings, repeating this iteration for different pairs of factors converges to a fixed point when the overlapping marginals of every pair of factors coincide. We call this state marginal consistency. During that, an upper bound on the partition function monotonically decreases. This abstract algorithm unifies several existing algorithms, including max-sum diffusion and basic constraint propagation (or local consistency) algorithms in constraint programming. We further construct a hierarchy of marginal consistencies of increasingly higher levels and show than any such level can be enforced by adding identity factors of higher arity (order). Finally, we discuss instances of the framework for several semirings, including the distributive lattice and the max-sum and sum-product semirings.

A dynamic re-partitioning strategy based on the distribution of key in Spark

NASA Astrophysics Data System (ADS)

Zhang, Tianyu; Lian, Xin

2018-05-01

Spark is a memory-based distributed data processing framework, has the ability of processing massive data and becomes a focus in Big Data. But the performance of Spark Shuffle depends on the distribution of data. The naive Hash partition function of Spark can not guarantee load balancing when data is skewed. The time of job is affected by the node which has more data to process. In order to handle this problem, dynamic sampling is used. In the process of task execution, histogram is used to count the key frequency distribution of each node, and then generate the global key frequency distribution. After analyzing the distribution of key, load balance of data partition is achieved. Results show that the Dynamic Re-Partitioning function is better than the default Hash partition, Fine Partition and the Balanced-Schedule strategy, it can reduce the execution time of the task and improve the efficiency of the whole cluster.

Refined counting of necklaces in one-loop N=4 SYM

NASA Astrophysics Data System (ADS)

Suzuki, Ryo

2017-06-01

We compute the grand partition function of N=4 SYM at one-loop in the SU(2) sector with general chemical potentials, extending the results of Pólya's theorem. We make use of finite group theory, applicable to all orders of perturbative 1 /N c expansion. We show that only the planar terms contribute to the grand partition function, which is therefore equal to the grand partition function of an ensemble of {XXX}_{1/2} spin chains. We discuss how Hagedorn temperature changes on the complex plane of chemical potentials.

Partition functions for heterotic WZW conformal field theories

NASA Astrophysics Data System (ADS)

Gannon, Terry

1993-08-01

Thus far in the search for, and classification of, "physical" modular invariant partition functions ΣN LRχ Lχ R∗ the attention has been focused on the symmetric case where the holomorphic and anti-holomorphic sectors, and hence the characters χLand χR, are associated with the same Kac-Moody algebras ĝL = ĝR and levels κ L = κ R. In this paper we consider the more general possibility where ( ĝL, κ L) may not equal ( ĝR, κ R). We discuss which choices of algebras and levels may correspond to well-defined conformal field theories, we find the "smallest" such heterotic (i.e. asymmetric) partition functions, and we give a method, generalizing the Roberts-Terao-Warner lattice method, for explicitly constructing many other modular invariants. We conclude the paper by proving that this new lattice method will succeed in generating all the heterotic partition functions, for all choices of algebras and levels.

Beta-diversity of ectoparasites at two spatial scales: nested hierarchy, geography and habitat type.

PubMed

Warburton, Elizabeth M; van der Mescht, Luther; Stanko, Michal; Vinarski, Maxim V; Korallo-Vinarskaya, Natalia P; Khokhlova, Irina S; Krasnov, Boris R

2017-06-01

Beta-diversity of biological communities can be decomposed into (a) dissimilarity of communities among units of finer scale within units of broader scale and (b) dissimilarity of communities among units of broader scale. We investigated compositional, phylogenetic/taxonomic and functional beta-diversity of compound communities of fleas and gamasid mites parasitic on small Palearctic mammals in a nested hierarchy at two spatial scales: (a) continental scale (across the Palearctic) and (b) regional scale (across sites within Slovakia). At each scale, we analyzed beta-diversity among smaller units within larger units and among larger units with partitioning based on either geography or ecology. We asked (a) whether compositional, phylogenetic/taxonomic and functional dissimilarities of flea and mite assemblages are scale dependent; (b) how geographical (partitioning of sites according to geographic position) or ecological (partitioning of sites according to habitat type) characteristics affect phylogenetic/taxonomic and functional components of dissimilarity of ectoparasite assemblages and (c) whether assemblages of fleas and gamasid mites differ in their degree of dissimilarity, all else being equal. We found that compositional, phylogenetic/taxonomic, or functional beta-diversity was greater on a continental rather than a regional scale. Compositional and phylogenetic/taxonomic components of beta-diversity were greater among larger units than among smaller units within larger units, whereas functional beta-diversity did not exhibit any consistent trend regarding site partitioning. Geographic partitioning resulted in higher values of beta-diversity of ectoparasites than ecological partitioning. Compositional and phylogenetic components of beta-diversity were higher in fleas than mites but the opposite was true for functional beta-diversity in some, but not all, traits.

A New Spinel-Olivine Oxybarometer: Near-Liquidus Partitioning of V between Olivine-Melt, Spinel-Melt, and Spinel-Olivine in Martian Basalt Composition Y980459 as a Function of Oxygen Fugacity

NASA Technical Reports Server (NTRS)

Papike, J. J.; Le, L.; Burger, P. V.; Shearer, C. K.; Bell, A. S.; Jones, J.

2013-01-01

Our research on valence state partitioning began in 2005 with a review of Cr, Fe, Ti, and V partitioning among crystallographic sites in olivine, pyroxene, and spinel [1]. That paper was followed by several on QUE94201 melt composition and specifically on Cr, V, and Eu partitioning between pyroxene and melt [2-5]. This paper represents the continuation of our examination of the partitioning of multivalent V between olivine, spinel, and melt in martian olivine-phyric basalts of Y980459 composition [6, 7]. Here we introduce a new, potentially powerful oxybarometer, V partitioning between spinel and olivine, which can be used when no melt is preserved in the meteorite. The bulk composition of QUE94201 was ideal for our study of martian pyroxene-phyric basalts and specifically the partitioning between pyroxene-melt for Cr, V, and Eu. Likewise, bulk composition Y980459 is ideal for the study of martian olivine-phyric basalts and specifically for olivine-melt, spinel-melt, and spinel-olivine partitioning of V as a function of oxygen fugacity.

Octanol-Water Partition Coefficient from 3D-RISM-KH Molecular Theory of Solvation with Partial Molar Volume Correction.

PubMed

Huang, WenJuan; Blinov, Nikolay; Kovalenko, Andriy

2015-04-30

The octanol-water partition coefficient is an important physical-chemical characteristic widely used to describe hydrophobic/hydrophilic properties of chemical compounds. The partition coefficient is related to the transfer free energy of a compound from water to octanol. Here, we introduce a new protocol for prediction of the partition coefficient based on the statistical-mechanical, 3D-RISM-KH molecular theory of solvation. It was shown recently that with the compound-solvent correlation functions obtained from the 3D-RISM-KH molecular theory of solvation, the free energy functional supplemented with the correction linearly related to the partial molar volume obtained from the Kirkwood-Buff/3D-RISM theory, also called the "universal correction" (UC), provides accurate prediction of the hydration free energy of small compounds, compared to explicit solvent molecular dynamics [ Palmer , D. S. ; J. Phys.: Condens. Matter 2010 , 22 , 492101 ]. Here we report that with the UC reparametrized accordingly this theory also provides an excellent agreement with the experimental data for the solvation free energy in nonpolar solvent (1-octanol) and so accurately predicts the octanol-water partition coefficient. The performance of the Kovalenko-Hirata (KH) and Gaussian fluctuation (GF) functionals of the solvation free energy, with and without UC, is tested on a large library of small compounds with diverse functional groups. The best agreement with the experimental data for octanol-water partition coefficients is obtained with the KH-UC solvation free energy functional.

A Recursive Method for Calculating Certain Partition Functions.

ERIC Educational Resources Information Center

Woodrum, Luther; And Others

1978-01-01

Describes a simple recursive method for calculating the partition function and average energy of a system consisting of N electrons and L energy levels. Also, presents an efficient APL computer program to utilize the recursion relation. (Author/GA)

Partitioning of functional gene expression data using principal points.

PubMed

Kim, Jaehee; Kim, Haseong

2017-10-12

DNA microarrays offer motivation and hope for the simultaneous study of variations in multiple genes. Gene expression is a temporal process that allows variations in expression levels with a characterized gene function over a period of time. Temporal gene expression curves can be treated as functional data since they are considered as independent realizations of a stochastic process. This process requires appropriate models to identify patterns of gene functions. The partitioning of the functional data can find homogeneous subgroups of entities for the massive genes within the inherent biological networks. Therefor it can be a useful technique for the analysis of time-course gene expression data. We propose a new self-consistent partitioning method of functional coefficients for individual expression profiles based on the orthonormal basis system. A principal points based functional partitioning method is proposed for time-course gene expression data. The method explores the relationship between genes using Legendre coefficients as principal points to extract the features of gene functions. Our proposed method provides high connectivity in connectedness after clustering for simulated data and finds a significant subsets of genes with the increased connectivity. Our approach has comparative advantages that fewer coefficients are used from the functional data and self-consistency of principal points for partitioning. As real data applications, we are able to find partitioned genes through the gene expressions found in budding yeast data and Escherichia coli data. The proposed method benefitted from the use of principal points, dimension reduction, and choice of orthogonal basis system as well as provides appropriately connected genes in the resulting subsets. We illustrate our method by applying with each set of cell-cycle-regulated time-course yeast genes and E. coli genes. The proposed method is able to identify highly connected genes and to explore the complex dynamics of biological systems in functional genomics.

Hydraulic geometry of the Platte River in south-central Nebraska

USGS Publications Warehouse

Eschner, T.R.

1982-01-01

At-a-station hydraulic-geometry of the Platte River in south-central Nebraska is complex. The range of exponents of simple power-function relations is large, both between different reaches of the river, and among different sections within a given reach. The at-a-station exponents plot in several fields of the b-f-m diagram, suggesting that morphologic and hydraulic changes with increasing discharge vary considerably. Systematic changes in the plotting positions of the exponents with time indicate that in general, the width exponent has decreased, although trends are not readily apparent in the other exponents. Plots of the hydraulic-geometry relations indicate that simple power functions are not the proper model in all instances. For these sections, breaks in the slopes of the hydraulic geometry relations serve to partition the data sets. Power functions fit separately to the partitioned data described the width-, depth-, and velocity-discharge relations more accurately than did a single power function. Plotting positions of the exponents from hydraulic geometry relations of partitioned data sets on b-f-m diagrams indicate that much of the apparent variations of plotting positions of single power functions results because the single power functions compromise both subsets of partitioned data. For several sections, the shape of the channel primarily accounts for the better fit of two-power functions to partitioned data than a single power function over the entire range of data. These non-log linear relations may have significance for channel maintenance. (USGS)

A strategy to load balancing for non-connectivity MapReduce job

NASA Astrophysics Data System (ADS)

Zhou, Huaping; Liu, Guangzong; Gui, Haixia

2017-09-01

MapReduce has been widely used in large scale and complex datasets as a kind of distributed programming model. Original Hash partitioning function in MapReduce often results the problem of data skew when data distribution is uneven. To solve the imbalance of data partitioning, we proposes a strategy to change the remaining partitioning index when data is skewed. In Map phase, we count the amount of data which will be distributed to each reducer, then Job Tracker monitor the global partitioning information and dynamically modify the original partitioning function according to the data skew model, so the Partitioner can change the index of these partitioning which will cause data skew to the other reducer that has less load in the next partitioning process, and can eventually balance the load of each node. Finally, we experimentally compare our method with existing methods on both synthetic and real datasets, the experimental results show our strategy can solve the problem of data skew with better stability and efficiency than Hash method and Sampling method for non-connectivity MapReduce task.

Coherent fifth-order visible-infrared spectroscopies: ultrafast nonequilibrium vibrational dynamics in solution.

PubMed

Lynch, Michael S; Slenkamp, Karla M; Cheng, Mark; Khalil, Munira

2012-07-05

Obtaining a detailed description of photochemical reactions in solution requires measuring time-evolving structural dynamics of transient chemical species on ultrafast time scales. Time-resolved vibrational spectroscopies are sensitive probes of molecular structure and dynamics in solution. In this work, we develop doubly resonant fifth-order nonlinear visible-infrared spectroscopies to probe nonequilibrium vibrational dynamics among coupled high-frequency vibrations during an ultrafast charge transfer process using a heterodyne detection scheme. The method enables the simultaneous collection of third- and fifth-order signals, which respectively measure vibrational dynamics occurring on electronic ground and excited states on a femtosecond time scale. Our data collection and analysis strategy allows transient dispersed vibrational echo (t-DVE) and dispersed pump-probe (t-DPP) spectra to be extracted as a function of electronic and vibrational population periods with high signal-to-noise ratio (S/N > 25). We discuss how fifth-order experiments can measure (i) time-dependent anharmonic vibrational couplings, (ii) nonequilibrium frequency-frequency correlation functions, (iii) incoherent and coherent vibrational relaxation and transfer dynamics, and (iv) coherent vibrational and electronic (vibronic) coupling as a function of a photochemical reaction.

Three-dimensional representation of the human cochlea using micro-computed tomography data: presenting an anatomical model for further numerical calculations.

PubMed

Braun, Katharina; Böhnke, Frank; Stark, Thomas

2012-06-01

We present a complete geometric model of the human cochlea, including the segmentation and reconstruction of the fluid-filled chambers scala tympani and scala vestibuli, the lamina spiralis ossea and the vibrating structure (cochlear partition). Future fluid-structure coupled simulations require a reliable geometric model of the cochlea. The aim of this study was to present an anatomical model of the human cochlea, which can be used for further numerical calculations. Using high resolution micro-computed tomography (µCT), we obtained images of a cut human temporal bone with a spatial resolution of 5.9 µm. Images were manually segmented to obtain the three-dimensional reconstruction of the cochlea. Due to the high resolution of the µCT data, a detailed examination of the geometry of the twisted cochlear partition near the oval and the round window as well as the precise illustration of the helicotrema was possible. After reconstruction of the lamina spiralis ossea, the cochlear partition and the curved geometry of the scala vestibuli and the scala tympani were presented. The obtained data sets were exported as standard lithography (stl) files. These files represented a complete framework for future numerical simulations of mechanical (acoustic) wave propagation on the cochlear partition in the form of mathematical mechanical cochlea models. Additional quantitative information concerning heights, lengths and volumes of the scalae was found and compared with previous results.

Dominant partition method. [based on a wave function formalism

NASA Technical Reports Server (NTRS)

Dixon, R. M.; Redish, E. F.

1979-01-01

By use of the L'Huillier, Redish, and Tandy (LRT) wave function formalism, a partially connected method, the dominant partition method (DPM) is developed for obtaining few body reductions of the many body problem in the LRT and Bencze, Redish, and Sloan (BRS) formalisms. The DPM maps the many body problem to a fewer body one by using the criterion that the truncated formalism must be such that consistency with the full Schroedinger equation is preserved. The DPM is based on a class of new forms for the irreducible cluster potential, which is introduced in the LRT formalism. Connectivity is maintained with respect to all partitions containing a given partition, which is referred to as the dominant partition. Degrees of freedom corresponding to the breakup of one or more of the clusters of the dominant partition are treated in a disconnected manner. This approach for simplifying the complicated BRS equations is appropriate for physical problems where a few body reaction mechanism prevails.

RECOVERY OF VASCULAR FUNCTION AFTER EXPOSURE TO A SINGLE BOUT OF SEGMENTAL VIBRATION

PubMed Central

Krajnak, Kristine; Waugh, Stacey; Miller, G. Roger; Johnson, Claud

2015-01-01

Work rotation schedules may be used to reduce the negative effects of vibration on vascular function. This study determined how long it takes vascular function to recover after a single exposure to vibration in rats (125 Hz, acceleration 5g). The responsiveness of rat-tail arteries to the vasoconstricting factor UK14304, an α2C-adrenoreceptor agonist, and the vasodilating factor acetylcholine (ACh) were measured ex vivo 1, 2, 7, or 9 d after exposure to a single bout of vibration. Vasoconstriction induced by UK14304 returned to control levels after 1 d of recovery. However, re-dilation induced by ACh did not return to baseline until after 9 d of recovery. Exposure to vibration exerted prolonged effects on peripheral vascular function, and altered vascular responses to a subsequent exposure. To optimize the positive results of work rotation schedules, it is suggested that studies assessing recovery of vascular function after exposure to a single bout of vibration be performed in humans. PMID:25072825

Determination of octanol-air partition coefficients and supercooled liquid vapor pressures of PAHs as a function of temperature: Application to gas-particle partitioning in an urban atmosphere

NASA Astrophysics Data System (ADS)

Odabasi, Mustafa; Cetin, Eylem; Sofuoglu, Aysun

Octanol-air partition coefficients ( KOA) for 14 polycyclic aromatic hydrocarbons (PAHs) were determined as a function of temperature using the gas chromatographic retention time method. log KOA values at 25° ranged over six orders of magnitude, between 6.34 (acenaphthylene) and 12.59 (dibenz[ a,h]anthracene). The determined KOA values were within factor of 0.7 (dibenz[ a,h]anthracene) to 15.1 (benz[ a]anthracene) of values calculated as the ratio of octanol-water partition coefficient to dimensionless Henry's law constant. Supercooled liquid vapor pressures ( PL) of 13 PAHs were also determined using the gas chromatographic retention time technique. Activity coefficients in octanol calculated using KOA and PL ranged between 3.2 and 6.2 indicating near-ideal solution behavior. Atmospheric concentrations measured in this study in Izmir, Turkey were used to investigate the partitioning of PAHs between particle and gas-phases. Experimental gas-particle partition coefficients ( Kp) were compared to the predictions of KOA absorption and KSA (soot-air partition coefficient) models. Octanol-based absorptive partitioning model predicted lower partition coefficients especially for relatively volatile PAHs. Ratios of measured/modeled partition coefficients ranged between 1.1 and 15.5 (4.5±6.0, average±SD) for KOA model. KSA model predictions were relatively better and measured to modeled ratios ranged between 0.6 and 5.6 (2.3±2.7, average±SD).

Cochlear excitation by the near-field component during stimulation through the partially occluded round window

NASA Astrophysics Data System (ADS)

Weddell, Thomas D.; Yarin, Yury M.; Drexl, Markus; Russell, Ian J.; Elliott, Stephen J.; Lukashkin, Andrei N.

2015-12-01

The round window membrane (RW) provides pressure relief when the cochlea is excited by sound. While normal function of the RW is important for effective stimulation of the cochlea through the conventional oval window route, the cochlea can be stimulated successfully in non-conventional ways (e.g. through bone conduction, through the RW, and through perforations in the cochlea's apical turn). We report measurements of cochlear function from guinea pigs when the cochlea was stimulated at acoustic frequencies by movements of a miniature magnet which partially occluded the RW. Neural response latencies to acoustic and RW stimulation were similar and taken to indicate that both means of stimulation resulted in the generation of conventional travelling waves along the cochlear partition. It was concluded that the relatively high impedance of the ossicles, as seen from the cochlea, enabled the region of the RW not occluded by the magnet, to act as a pressure shunt during RW stimulation. We propose that travelling waves, similar to those due to acoustic far-field pressure changes, are driven by a jet-like, near-field component of a complex fluid-pressure field, which is generated by the magnetically vibrated RW.

Characterization of Frequency-Dependent Responses of the Vascular System to Repetitive Vibration

PubMed Central

Krajnak, Kristine; Miller, G. Roger; Waugh, Stacey; Johnson, Claud; Kashon, Michael L.

2015-01-01

Objective Occupational exposure to hand-transmitted vibration can result in damage to nerves and sensory loss. The goal of this study was to assess the frequency-dependent effects of repeated bouts of vibration on sensory nerve function and associated changes in nerves. Methods The tails of rats were exposed to vibration at 62.5, 125, or 250 Hz (constant acceleration of 49m/s2) for 10 days. The effects on sensory nerve function, nerve morphology, and transcript expression in ventral tail nerves were measured. Results Vibration at all frequencies had effects on nerve function and physiology. However, the effects tended to be more prominent with exposure at 250 Hz. Conclusion Exposure to vibration has detrimental effects on sensory nerve function and physiology. However, many of these changes are more prominent at 250-Hz exposure than at lower frequencies. PMID:22785326

Computer code for controller partitioning with IFPC application: A user's manual

NASA Technical Reports Server (NTRS)

Schmidt, Phillip H.; Yarkhan, Asim

1994-01-01

A user's manual for the computer code for partitioning a centralized controller into decentralized subcontrollers with applicability to Integrated Flight/Propulsion Control (IFPC) is presented. Partitioning of a centralized controller into two subcontrollers is described and the algorithm on which the code is based is discussed. The algorithm uses parameter optimization of a cost function which is described. The major data structures and functions are described. Specific instructions are given. The user is led through an example of an IFCP application.

An Investigation of Document Partitions.

ERIC Educational Resources Information Center

Shaw, W. M., Jr.

1986-01-01

Empirical significance of document partitions is investigated as a function of index term-weight and similarity thresholds. Results show the same empirically preferred partitions can be detected by two independent strategies: an analysis of cluster-based retrieval analysis and an analysis of regularities in the underlying structure of the document…

ESTIMATING DISSOLVED ORGANIC CARBON PARTITION COEFFICIENTS FOR NONIONIC ORGANIC CHEMICALS

EPA Science Inventory

A literature search was performed for dissolved organic carbon/water partition coefficients for nonionic chemicals (Kdoc) and Kdoc data was taken from more than sixty references. The Kdoc data were evaluated as a function of the n-octanol/water partition coefficients (Kow). A pre...

Complex Chern-Simons Theory at Level k via the 3d-3d Correspondence

NASA Astrophysics Data System (ADS)

Dimofte, Tudor

2015-10-01

We use the 3d-3d correspondence together with the DGG construction of theories T n [ M] labelled by 3-manifolds M to define a non-perturbative state-integral model for Chern-Simons theory at any level k, based on ideal triangulations. The resulting partition functions generalize a widely studied k = 1 state-integral, as well as the 3d index, which is k = 0. The Chern-Simons partition functions correspond to partition functions of T n [ M] on squashed lens spaces L( k, 1). At any k, they admit a holomorphic-antiholomorphic factorization, corresponding to the decomposition of L( k, 1) into two solid tori, and the associated holomorphic block decomposition of the partition functions of T n [ M]. A generalization to L( k, p) is also presented. Convergence of the state integrals, for any k, requires triangulations to admit a positive angle structure; we propose that this is also necessary for the DGG gauge theory T n [ M] to flow to a desired IR SCFT.

Normal Mode Analysis in Zeolites: Toward an Efficient Calculation of Adsorption Entropies.

PubMed

De Moor, Bart A; Ghysels, An; Reyniers, Marie-Françoise; Van Speybroeck, Veronique; Waroquier, Michel; Marin, Guy B

2011-04-12

An efficient procedure for normal-mode analysis of extended systems, such as zeolites, is developed and illustrated for the physisorption and chemisorption of n-octane and isobutene in H-ZSM-22 and H-FAU using periodic DFT calculations employing the Vienna Ab Initio Simulation Package. Physisorption and chemisorption entropies resulting from partial Hessian vibrational analysis (PHVA) differ at most 10 J mol(-1) K(-1) from those resulting from full Hessian vibrational analysis, even for PHVA schemes in which only a very limited number of atoms are considered free. To acquire a well-conditioned Hessian, much tighter optimization criteria than commonly used for electronic energy calculations in zeolites are required, i.e., at least an energy cutoff of 400 eV, maximum force of 0.02 eV/Å, and self-consistent field loop convergence criteria of 10(-8) eV. For loosely bonded complexes the mobile adsorbate method is applied, in which frequency contributions originating from translational or rotational motions of the adsorbate are removed from the total partition function and replaced by free translational and/or rotational contributions. The frequencies corresponding with these translational and rotational modes can be selected unambiguously based on a mobile block Hessian-PHVA calculation, allowing the prediction of physisorption entropies within an accuracy of 10-15 J mol(-1) K(-1) as compared to experimental values. The approach presented in this study is useful for studies on other extended catalytic systems.

Drug Distribution. Part 1. Models to Predict Membrane Partitioning.

PubMed

Nagar, Swati; Korzekwa, Ken

2017-03-01

Tissue partitioning is an important component of drug distribution and half-life. Protein binding and lipid partitioning together determine drug distribution. Two structure-based models to predict partitioning into microsomal membranes are presented. An orientation-based model was developed using a membrane template and atom-based relative free energy functions to select drug conformations and orientations for neutral and basic drugs. The resulting model predicts the correct membrane positions for nine compounds tested, and predicts the membrane partitioning for n = 67 drugs with an average fold-error of 2.4. Next, a more facile descriptor-based model was developed for acids, neutrals and bases. This model considers the partitioning of neutral and ionized species at equilibrium, and can predict membrane partitioning with an average fold-error of 2.0 (n = 92 drugs). Together these models suggest that drug orientation is important for membrane partitioning and that membrane partitioning can be well predicted from physicochemical properties.

Statistical mechanics of free particles on space with Lie-type noncommutativity

NASA Astrophysics Data System (ADS)

Shariati, Ahmad; Khorrami, Mohammad; Fatollahi, Amir H.

2010-07-01

Effects of Lie-type noncommutativity on thermodynamic properties of a system of free identical particles are investigated. A definition for finite volume of the configuration space is given, and the grandcanonical partition function in the thermodynamic limit is calculated. Two possible definitions for the pressure are discussed, which are equivalent when the noncommutativity vanishes. The thermodynamic observables are extracted from the partition function. Different limits are discussed where either the noncommutativity or the quantum effects are important. Finally, specific cases are discussed where the group is SU(2) or SO(3), and the partition function of a nondegenerate gas is calculated.

The Partition Function in the Four-Dimensional Schwarz-Type Topological Half-Flat Two-Form Gravity

NASA Astrophysics Data System (ADS)

Abe, Mitsuko

We derive the partition functions of the Schwarz-type four-dimensional topological half-flat two-form gravity model on K3-surface or T4 up to on-shell one-loop corrections. In this model the bosonic moduli spaces describe an equivalent class of a trio of the Einstein-Kähler forms (the hyper-Kähler forms). The integrand of the partition function is represented by the product of some bar ∂ -torsions. bar ∂ -torsion is the extension of R-torsion for the de Rham complex to that for the bar ∂ -complex of a complex analytic manifold.

The Homotopic Probability Distribution and the Partition Function for the Entangled System Around a Ribbon Segment Chain

NASA Astrophysics Data System (ADS)

Qian, Shang-Wu; Gu, Zhi-Yu

2001-12-01

Using the Feynman's path integral with topological constraints arising from the presence of one singular line, we find the homotopic probability distribution P_L^n for the winding number n and the partition function P_L of the entangled system around a ribbon segment chain. We find that when the width of the ribbon segment chain 2a increases,the partition function exponentially decreases, whereas the free energy increases an amount, which is proportional to the square of the width. When the width tends to zero we obtain the same results as those of a single chain with one singular point.

Evaluation of Aero Commander sidewall vibration and interior acoustic data: Static operations

NASA Technical Reports Server (NTRS)

Piersol, A. G.; Wilby, E. G.; Wilby, J. F.

1980-01-01

Results for the vibration measured at five locations on the fuselage structure during static operations are presented. The analysis was concerned with the magnitude of the vibration and the relative phase between different locations, the frequency response (inertance) functions between the exterior pressure field and the vibration, and the coherent output power functions at interior microphone locations based on sidewall vibration. Fuselage skin panels near the plane of rotation of the propeller accept propeller noise excitation more efficiently than they do exhaust noise.

Partitioning taxonomic diversity of aquatic insect assemblages and functional feeding groups in Neotropical Savanna headwater streams

EPA Science Inventory

Biological diversity can be divided into: alpha (α, local), beta (β, difference in assemblage composition among locals), and gamma (γ, total diversity). We assessed the partitioning of taxonomic diversity of Ephemeroptera, Plecoptera and Trichoptera (EPT) and of functional feedin...

A new vibrator to stimulate muscle proprioceptors in fMRI.

PubMed

Montant, Marie; Romaiguère, Patricia; Roll, Jean-Pierre

2009-03-01

Studying cognitive brain functions by functional magnetic resonance imaging (fMRI) requires appropriate stimulation devices that do not interfere with the magnetic fields. Since the emergence of fMRI in the 90s, a number of stimulation devices have been developed for the visual and auditory modalities. Only few devices, however, have been developed for the somesthesic modality. Here, we present a vibration device for studying somesthesia that is compatible with high magnetic field environments and that can be used in fMRI machines. This device consists of a poly vinyl chloride (PVC) vibrator containing a wind turbine and of a pneumatic apparatus that controls 1-6 vibrators simultaneously. Just like classical electromagnetic vibrators, our device stimulates muscle mechanoreceptors (muscle spindles) and generates reliable illusions of movement. We provide the fMRI compatibility data (phantom test), the calibration curve (vibration frequency as a function of air flow), as well as the results of a kinesthetic test (perceived speed of the illusory movement as a function of vibration frequency). This device was used successfully in several brain imaging studies using both fMRI and magnetoencephalography.

Cochlear partition tuning within the 2nd apical turn of the intact gerbil cochlea

NASA Astrophysics Data System (ADS)

Dong, Wei; Xia, Anping; Puria, Sunil; Applegate, Brian E.; Oghalai, John S.

2018-05-01

Our understanding of cochlear amplification has been mainly informed by observations of the high-frequency basal region. Results from the few existing in vivo studies from the low-frequency apical region have suggested that cochlear amplification may be more broadly tuned and not as nonlinear as in the base. The current study explored micromechanics via sound evoked vibrations of the cochlear partition, including the organ of Corti (OoC), the basilar membrane (BM) and the tectorial membrane (TM), within the 2nd apical turn, corresponding to the 2.5 kHz best frequency region, of the gerbil cochlea using volumetric optical coherence tomography vibrometry (VOCTV), imaged non-invasively through the otic capsule bone in vivo. Sound induced radial displacements below 4 kHz showed similarities and differences to the well-established BM transverse responses at high-frequency basal region. Responses showed broader tuning, but similar gains at the best frequency and similar phase accumulation. The distinct difference found was the presence of compressive nonlinear growth with SPL below the best frequency down to 0.1 kHz observed at the outer hair cell (OHC) and reticular laminar (RL) locations but not in the BM or inner hair cell regions. These relative motions provide further insight on how OHC somatic forces are distributed within the cochlear partition.

A brief history of partitions of numbers, partition functions and their modern applications

NASA Astrophysics Data System (ADS)

Debnath, Lokenath

2016-04-01

'Number rules the universe.' The Pythagoras 'If you wish to forsee the future of mathematics our course is to study the history and present conditions of the science.' Henri Poincaré 'The primary source (Urqell) of all mathematics are integers.' Hermann Minkowski This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and k-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's and Pythagorean's main contributions to elementary number theory with the main contents of the Euclid Elements of the 13-volume masterpiece of mathematical work. This is followed by Euler's new discovery of the additive number theory based on partitions of numbers. Special attention is given to many examples, Euler's theorems on partitions of numbers with geometrical representations of Ferrers' graphs, Young's diagrams, Lagrange's four-square theorem and the celebrated Waring problem. Included are Euler's generating functions for the partitions of numbers, Euler's pentagonal number theorem, Gauss' triangular and square number theorems and the Jacobi triple product identity. Applications of the theory of partitions of numbers to different statistics such as the Bose- Einstein, Fermi- Dirac, Gentile, and Maxwell- Boltzmann statistics are briefly discussed. Special attention is given to pedagogical information through historical approach to number theory so that students and teachers at the school, college and university levels can become familiar with the basic concepts of partitions of numbers, partition functions and their modern applications, and can pursue advanced study and research in analytical and computational number theory.

The effects of whole body vibration on mobility and balance in children with cerebral palsy: a systematic review with meta-analysis.

PubMed

Saquetto, M; Carvalho, V; Silva, C; Conceição, C; Gomes-Neto, M

2015-06-01

We performed a meta-analysis to evaluate the effects of whole-body vibration on physiologic and functional measurements in children with cerebral palsy. We searched MEDLINE, Cochrane Controlled Trials Register, EMBASE, Scielo, CINAHL (from the earliest date available to November 2014) for randomized controlled trials, that aimed to investigate the effects of whole-body vibration versus exercise and/or versus control on physiologic and functional measurements in children with cerebral palsy. Two reviewers independently selected the studies. Weighted mean differences (WMDs) and 95% confidence intervals (CIs) were calculated. Six studies with 176 patients comparing whole-body vibration to exercise and/or control were included. Whole-body vibration resulted in improvement in: gait speed WMDs (0.13 95% CI: 0.05 to 0.20); gross motor function dimension E WMDs (2.97 95% CI: 0.07 to 5.86) and femur bone density (1.32 95% CI: 0.28 to 2.36). The meta-analysis also showed a nonsignificant difference in muscle strength and gross motor function dimension D for participants in the whole-body vibration compared with control group. No serious adverse events were reported. Whole-body vibration may improve gait speed and standing function in children with cerebral palsy and could be considered for inclusion in rehabilitation programs.

High Throughput Analyses of Budding Yeast ARSs Reveal New DNA Elements Capable of Conferring Centromere-Independent Plasmid Propagation

PubMed Central

Hoggard, Timothy; Liachko, Ivan; Burt, Cassaundra; Meikle, Troy; Jiang, Katherine; Craciun, Gheorghe; Dunham, Maitreya J.; Fox, Catherine A.

2016-01-01

The ability of plasmids to propagate in Saccharomyces cerevisiae has been instrumental in defining eukaryotic chromosomal control elements. Stable propagation demands both plasmid replication, which requires a chromosomal replication origin (i.e., an ARS), and plasmid distribution to dividing cells, which requires either a chromosomal centromere for segregation or a plasmid-partitioning element. While our knowledge of yeast ARSs and centromeres is relatively advanced, we know less about chromosomal regions that can function as plasmid partitioning elements. The Rap1 protein-binding site (RAP1) present in transcriptional silencers and telomeres of budding yeast is a known plasmid-partitioning element that functions to anchor a plasmid to the inner nuclear membrane (INM), which in turn facilitates plasmid distribution to daughter cells. This Rap1-dependent INM-anchoring also has an important chromosomal role in higher-order chromosomal structures that enhance transcriptional silencing and telomere stability. Thus, plasmid partitioning can reflect fundamental features of chromosome structure and biology, yet a systematic screen for plasmid partitioning elements has not been reported. Here, we couple deep sequencing with competitive growth experiments of a plasmid library containing thousands of short ARS fragments to identify new plasmid partitioning elements. Competitive growth experiments were performed with libraries that differed only in terms of the presence or absence of a centromere. Comparisons of the behavior of ARS fragments in the two experiments allowed us to identify sequences that were likely to drive plasmid partitioning. In addition to the silencer RAP1 site, we identified 74 new putative plasmid-partitioning motifs predicted to act as binding sites for DNA binding proteins enriched for roles in negative regulation of gene expression and G2/M-phase associated biology. These data expand our knowledge of chromosomal elements that may function in plasmid partitioning and suggest underlying biological roles shared by such elements. PMID:26865697

Centrifugal distortion and the ring puckering vibration in the microwave spectrum of 2,3-dihydrofuran

NASA Astrophysics Data System (ADS)

Cervellati, R.; Degli Esposti, A.; Lister, D. G.; Lopez, J. C.; Alonso, J. L.

1986-10-01

The microwave spectrum of 2,3-dihydrofuran has been reinvestigated and measurements for the ground and first five excited states of the ring puckering vibration have been extended to higher frequencies and rotational quantum numbers in order to study the vibrational dependence of the rotational and centrifugal distortion constants. The ring puckering potential function derived by Green from the far infrared spectrum does not reproduce the vibrational dependence of the rotational constants well. A slightly different potential function is derived which gives a reasonable fit both to the far infrared spectrum and the rotational constants. This changes the barrier to ring inversion from 1.00 kJ mol -1 to 1.12 kJ mol -1. The vibrational dependence of the centrifugal distortion constants is accounted for satisfactorily by the theory developed by Creswell and Mills. An attempt to reproduce the vibrational dependence of the rotational and centrifugal distortion constants using the ring puckering potential function and a simple model for this vibration has very limited success.

Localization in abelian Chern-Simons theory

NASA Astrophysics Data System (ADS)

McLellan, B. D. K.

2013-02-01

Chern-Simons theory on a closed contact three-manifold is studied when the Lie group for gauge transformations is compact, connected, and abelian. The abelian Chern-Simons partition function is derived using the Faddeev-Popov gauge fixing method. The partition function is then formally computed using the technique of non-abelian localization. This study leads to a natural identification of the abelian Reidemeister-Ray-Singer torsion as a specific multiple of the natural unit symplectic volume form on the moduli space of flat abelian connections for the class of Sasakian three-manifolds. The torsion part of the abelian Chern-Simons partition function is computed explicitly in terms of Seifert data for a given Sasakian three-manifold.

Effects of whole body vibration on pulmonary function, functional exercise capacity and quality of life in people with chronic obstructive pulmonary disease: a systematic review.

PubMed

Yang, Xiaotian; Zhou, Yujing; Wang, Pu; He, Chengqi; He, Hongchen

2016-05-01

To examine the effect of whole-body vibration in enhancing pulmonary function, functional exercise capacity and quality of life in people with chronic obstructive pulmonary disease and examine its safety. Randomized controlled trials examining the effects of whole body vibration among people with chronic obstructive pulmonary disease were identified by two independent researchers. Articles were excluded if they were studies on people with other primary diagnosis, abstracts published in the conferences or books. PEDro scale was used to assess the methodological quality of the selected studies. We evaluated the level of evidence by using the GRADE approach. The results were extracted by two researchers and confirmed by the third researcher if disagreement existed. Sources included Cochrane Central Register of Controlled Trials, PubMed, CINAHL, EMBASE, PEDro, AMED, PsycINFO, ClinicalTrials.gov, Current Controlled Trials and reference lists of all relevant articles. Four studies involving 206 participants were included in this systematic review. Methodological quality was rated as good for two studies. No great benefits on pulmonary function were found in whole body vibration treatment group. Two studies showed that quality of life was improved in people with chronic obstructive pulmonary disease. Whole body vibration led to significant improvements in functional exercise capacity measured with six minutes walking test. Nearly no adverse events were observed. Whole body vibration may improve functional exercise capacity and quality of life in people with chronic obstructive pulmonary disease. There was insufficient evidence to prove the effects of whole body vibration on pulmonary function. © The Author(s) 2015.

Morse oscillator propagator in the high temperature limit I: Theory

DOE Office of Scientific and Technical Information (OSTI.GOV)

Toutounji, Mohamad, E-mail: Mtoutounji@uaeu.ac.ae

2017-02-15

In an earlier work of the author the time evolution of Morse oscillator was studied analytically and exactly at low temperatures whereupon optical correlation functions were calculated using Morse oscillator coherent states were employed. Morse oscillator propagator in the high temperature limit is derived and a closed form of its corresponding canonical partition function is obtained. Both diagonal and off-diagonal forms of Morse oscillator propagator are derived in the high temperature limit. Partition functions of diatomic molecules are calculated. - Highlights: • Derives the quantum propagator of Morse oscillator in the high temperature limit. • Uses the resulting diagonal propagatormore » to derive a closed form of Morse oscillator partition function. • Provides a more sophisticated formula of the quantum propagator to test the accuracy of the herein results.« less

First-principles studies of PETN molecular crystal vibrational frequencies under high pressure

NASA Astrophysics Data System (ADS)

Perger, Warren; Zhao, Jijun

2005-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The pressure-induced shift of the vibrational frequencies will be presented and compared with experiment. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used.

How Incorrect Is the Classical Partition Function for the Ideal Gas?

ERIC Educational Resources Information Center

Kroemer, Herbert

1980-01-01

Discussed is the classical partition function for the ideal gas and how it differs from the exact value for bosons or fermions in the classical regime. The differences in the two values are negligible hence the classical treatment leads in the end to correct answers for all observables. (Author/DS)

Discrete wavelet approach to multifractality

NASA Astrophysics Data System (ADS)

Isaacson, Susana I.; Gabbanelli, Susana C.; Busch, Jorge R.

2000-12-01

The use of wavelet techniques for the multifractal analysis generalizes the box counting approach, and in addition provides information on eventual deviations of multifractal behavior. By the introduction of a wavelet partition function Wq and its corresponding free energy (beta) (q), the discrepancies between (beta) (q) and the multifractal free energy r(q) are shown to be indicative of these deviations. We study with Daubechies wavelets (D4) some 1D examples previously treated with Haar wavelets, and we apply the same ideas to some 2D Monte Carlo configurations, that simulate a solution under the action of an attractive potential. In this last case, we study the influence in the multifractal spectra and partition functions of four physical parameters: the intensity of the pairwise potential, the temperature, the range of the model potential, and the concentration of the solution. The wavelet partition function Wq carries more information about the cluster statistics than the multifractal partition function Zq, and the location of its peaks contributes to the determination of characteristic sales of the measure. In our experiences, the information provided by Daubechies wavelet sis slightly more accurate than the one obtained by Haar wavelets.

Windows in direct dissociative recombination cross sections

NASA Technical Reports Server (NTRS)

Guberman, Steven L.

1986-01-01

Model potential curves are used to show that large windows are present in direct dissociative-recombination cross sections from excited molecular-ion vibrational levels. The windows are due to the overlap of vibrational wave functions of the repulsive neutral states with the nodes of the ion vibrational wave function.

Finite temperature behavior of the CPT-even and parity-even electrodynamics of the standard model extension

DOE Office of Scientific and Technical Information (OSTI.GOV)

Casana, Rodolfo; Ferreira, Manoel M. Jr; Rodrigues, Josberg S.

2009-10-15

In this work, we examine the finite temperature properties of the CPT-even and Lorentz-invariance-violating (LIV) electrodynamics of the standard model extension, represented by the term W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}F{sup {alpha}}{sup {nu}}F{sup {rho}}{sup {phi}}. We begin analyzing the Hamiltonian structure following the Dirac's procedure for constrained systems and construct a well-defined and gauge invariant partition function in the functional integral formalism. Next, we specialize for the nonbirefringent coefficients of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. In the sequel, the partition function is explicitly carried out for the parity-even sector of the tensor W{sub {alpha}}{sub {nu}}{sub {rho}}{sub {phi}}. The modifiedmore » partition function is a power of the Maxwell's partition function. It is observed that the LIV coefficients induce an anisotropy in the black body angular energy density distribution. The Planck's radiation law, however, retains its frequency dependence and the Stefan-Boltzmann law keeps the usual form, except for a change in the Stefan-Boltzmann constant by a factor containing the LIV contributions.« less

An iterative network partition algorithm for accurate identification of dense network modules

PubMed Central

Sun, Siqi; Dong, Xinran; Fu, Yao; Tian, Weidong

2012-01-01

A key step in network analysis is to partition a complex network into dense modules. Currently, modularity is one of the most popular benefit functions used to partition network modules. However, recent studies suggested that it has an inherent limitation in detecting dense network modules. In this study, we observed that despite the limitation, modularity has the advantage of preserving the primary network structure of the undetected modules. Thus, we have developed a simple iterative Network Partition (iNP) algorithm to partition a network. The iNP algorithm provides a general framework in which any modularity-based algorithm can be implemented in the network partition step. Here, we tested iNP with three modularity-based algorithms: multi-step greedy (MSG), spectral clustering and Qcut. Compared with the original three methods, iNP achieved a significant improvement in the quality of network partition in a benchmark study with simulated networks, identified more modules with significantly better enrichment of functionally related genes in both yeast protein complex network and breast cancer gene co-expression network, and discovered more cancer-specific modules in the cancer gene co-expression network. As such, iNP should have a broad application as a general method to assist in the analysis of biological networks. PMID:22121225

Thermochemical and kinetic analysis of the thermal decomposition of monomethylhydrazine: an elementary reaction mechanism.

PubMed

Sun, Hongyan; Law, Chung K

2007-05-17

The reaction kinetics for the thermal decomposition of monomethylhydrazine (MMH) was studied with quantum Rice-Ramsperger-Kassel (QRRK) theory and a master equation analysis for pressure falloff. Thermochemical properties were determined by ab initio and density functional calculations. The entropies, S degrees (298.15 K), and heat capacities, Cp degrees (T) (0 < or = T/K < or = 1500), from vibrational, translational, and external rotational contributions were calculated using statistical mechanics based on the vibrational frequencies and structures obtained from the density functional study. Potential barriers for internal rotations were calculated at the B3LYP/6-311G(d,p) level, and hindered rotational contributions to S degrees (298.15 K) and Cp degrees (T) were calculated by solving the Schrödinger equation with free rotor wave functions, and the partition coefficients were treated by direct integration over energy levels of the internal rotation potentials. Enthalpies of formation, DeltafH degrees (298.15 K), for the parent MMH (CH3NHNH2) and its corresponding radicals CH3N*NH2, CH3NHN*H, and C*H2NHNH2 were determined to be 21.6, 48.5, 51.1, and 62.8 kcal mol(-1) by use of isodesmic reaction analysis and various ab initio methods. The kinetic analysis of the thermal decomposition, abstraction, and substitution reactions of MMH was performed at the CBS-QB3 level, with those of N-N and C-N bond scissions determined by high level CCSD(T)/6-311++G(3df,2p)//MPWB1K/6-31+G(d,p) calculations. Rate constants of thermally activated MMH to dissociation products were calculated as functions of pressure and temperature. An elementary reaction mechanism based on the calculated rate constants, thermochemical properties, and literature data was developed to model the experimental data on the overall MMH thermal decomposition rate. The reactions of N-N and C-N bond scission were found to be the major reaction paths for the modeling of MMH homogeneous decomposition at atmospheric conditions.

Partition functions. I. Improved partition functions and thermodynamic quantities for normal, equilibrium, and ortho and para molecular hydrogen

NASA Astrophysics Data System (ADS)

Popovas, A.; Jørgensen, U. G.

2016-11-01

Context. Hydrogen is the most abundant molecule in the Universe. Its thermodynamic quantities dominate the physical conditions in molecular clouds, protoplanetary disks, etc. It is also of high interest in plasma physics. Therefore thermodynamic data for molecular hydrogen have to be as accurate as possible in a wide temperature range. Aims: We here rigorously show the shortcomings of various simplifications that are used to calculate the total internal partition function. These shortcomings can lead to errors of up to 40 percent or more in the estimated partition function. These errors carry on to calculations of thermodynamic quantities. Therefore a more complicated approach has to be taken. Methods: Seven possible simplifications of various complexity are described, together with advantages and disadvantages of direct summation of experimental values. These were compared to what we consider the most accurate and most complete treatment (case 8). Dunham coefficients were determined from experimental and theoretical energy levels of a number of electronically excited states of H2. Both equilibrium and normal hydrogen was taken into consideration. Results: Various shortcomings in existing calculations are demonstrated, and the reasons for them are explained. New partition functions for equilibrium, normal, and ortho and para hydrogen are calculated and thermodynamic quantities are reported for the temperature range 1-20 000 K. Our results are compared to previous estimates in the literature. The calculations are not limited to the ground electronic state, but include all bound and quasi-bound levels of excited electronic states. Dunham coefficients of these states of H2 are also reported. Conclusions: For most of the relevant astrophysical cases it is strongly advised to avoid using simplifications, such as a harmonic oscillator and rigid rotor or ad hoc summation limits of the eigenstates to estimate accurate partition functions and to be particularly careful when using polynomial fits to the computed values. Reported internal partition functions and thermodynamic quantities in the present work are shown to be more accurate than previously available data. The full datasets in 1 K temperature steps are only available at the CDS via anonymous ftp to http://cdsarc.u-strasbg.fr (http://130.79.128.5) or via http://cdsarc.u-strasbg.fr/viz-bin/qcat?J/A+A/595/A130

Experimental determination of the 1 Sigma(+) state electric dipole moment function of carbon monoxide up to a large internuclear separation

NASA Technical Reports Server (NTRS)

Chackerian, C., Jr.; Farrenq, R.; Guelachvili, G.; Rossetti, C.; Urban, W.

1984-01-01

Experimental intensity information is combined with numerically obtained vibrational wave functions in a nonlinear least-squares fitting procedure to obtain the ground electronic state electric dipole moment function of carbon monoxide valid in the range of nuclear oscillation (0.87-1.91 A) of about the V = 38th vibrational level. Vibrational transition matrix elements are computed from this function for Delta V = 1, 2, 3 with V not more than 38.

Kinetic energy partition method applied to ground state helium-like atoms.

PubMed

Chen, Yu-Hsin; Chao, Sheng D

2017-03-28

We have used the recently developed kinetic energy partition (KEP) method to solve the quantum eigenvalue problems for helium-like atoms and obtain precise ground state energies and wave-functions. The key to treating properly the electron-electron (repulsive) Coulomb potential energies for the KEP method to be applied is to introduce a "negative mass" term into the partitioned kinetic energy. A Hartree-like product wave-function from the subsystem wave-functions is used to form the initial trial function, and the variational search for the optimized adiabatic parameters leads to a precise ground state energy. This new approach sheds new light on the all-important problem of solving many-electron Schrödinger equations and hopefully opens a new way to predictive quantum chemistry. The results presented here give very promising evidence that an effective one-electron model can be used to represent a many-electron system, in the spirit of density functional theory.

Discovering Link Communities in Complex Networks by an Integer Programming Model and a Genetic Algorithm

PubMed Central

Li, Zhenping; Zhang, Xiang-Sun; Wang, Rui-Sheng; Liu, Hongwei; Zhang, Shihua

2013-01-01

Identification of communities in complex networks is an important topic and issue in many fields such as sociology, biology, and computer science. Communities are often defined as groups of related nodes or links that correspond to functional subunits in the corresponding complex systems. While most conventional approaches have focused on discovering communities of nodes, some recent studies start partitioning links to find overlapping communities straightforwardly. In this paper, we propose a new quantity function for link community identification in complex networks. Based on this quantity function we formulate the link community partition problem into an integer programming model which allows us to partition a complex network into overlapping communities. We further propose a genetic algorithm for link community detection which can partition a network into overlapping communities without knowing the number of communities. We test our model and algorithm on both artificial networks and real-world networks. The results demonstrate that the model and algorithm are efficient in detecting overlapping community structure in complex networks. PMID:24386268

Neuropathic Pain-like Alterations in Muscle Nociceptor Function Associated with Vibration-induced Muscle Pain

PubMed Central

Chen, Xiaojie; Green, Paul G.; Levine, Jon D.

2010-01-01

We recently developed a rodent model of the painful muscle disorders induced by occupational exposure to vibration. In the present study we used this model to evaluate the function of sensory neurons innervating the vibration-exposed gastrocnemius muscle. Activity of 74 vibration-exposed and 40 control nociceptors, with mechanical receptive fields in the gastrocnemius muscle, were recorded. In vibration-exposed rats ~15% of nociceptors demonstrated an intense and long-lasting barrage of action potentials in response to sustained suprathreshold mechanical stimulation (average of 2635 action potentials with frequency of ~44 Hz during a 1 minute suprathreshold stimulus) much greater than has been reported to be produced even by potent inflammatory mediators. While these high-firing nociceptors had lower mechanical thresholds than the remaining nociceptors, exposure to vibration had no effect on conduction velocity and did not induce spontaneous activity. Hyperactivity was not observed in any of 19 neurons from vibration exposed rats pretreated with intrathecal antisense for the IL-6 receptor subunit gp130. Since vibration can injure peripheral nerves, and IL-6 has been implicated in painful peripheral neuropathies, we suggest that the dramatic change in sensory neuron function and development of muscles pain, induced by exposure to vibration, reflects a neuropathic muscle pain syndrome. PMID:20800357

The effects of whole body vibration on mobility and balance in children with cerebral palsy: a systematic review with meta-analysis

PubMed Central

Saquetto, M.; Carvalho, V.; Silva, C.; Conceição, C.; Gomes-Neto, M.

2015-01-01

Objective: We performed a meta-analysis to evaluate the effects of whole-body vibration on physiologic and functional measurements in children with cerebral palsy. Design and methods: We searched MEDLINE, Cochrane Controlled Trials Register, EMBASE, Scielo, CINAHL (from the earliest date available to November 2014) for randomized controlled trials, that aimed to investigate the effects of whole-body vibration versus exercise and/or versus control on physiologic and functional measurements in children with cerebral palsy. Two reviewers independently selected the studies. Weighted mean differences (WMDs) and 95% confidence intervals (CIs) were calculated. Results: Six studies with 176 patients comparing whole-body vibration to exercise and/or control were included. Whole-body vibration resulted in improvement in: gait speed WMDs (0.13 95% CI:0.05 to 0.20); gross motor function dimension E WMDs (2.97 95% CI:0.07 to 5.86) and femur bone density (1.32 95% CI:0.28 to 2.36). The meta-analysis also showed a nonsignificant difference in muscle strength and gross motor function dimension D for participants in the whole-body vibration compared with control group. No serious adverse events were reported. Conclusions: Whole-body vibration may improve gait speed and standing function in children with cerebral palsy and could be considered for inclusion in rehabilitation programs. PMID:26032205

First-Principles Studies of Pentaerythritol Tetranitrate (PETN) Single Crystal Unit Cell Volumes and Vibrational Frequencies under Hydrostatic Pressure

NASA Astrophysics Data System (ADS)

Perger, Warren F.; Zhao, Jijun; Winey, J. M.; Gupta, Y. M.

2006-07-01

The vibrational frequencies of the PETN molecular crystal were calculated using the first-principles CRYSTAL03 program which employs an all-electron LCAO approach and calculates analytic first derivatives of the total energy with respect to atomic displacements. Numerical second derivatives were used to enable calculation of the vibrational frequencies at ambient pressure and under various states of compression. Three different density functionals, B3LYP, PW91, and X3LYP were used to examine the effect of the exchange-correlation functional on the vibrational frequencies. The average deviation with experimental results is shown to be on the order of 2-3%, depending on the functional used. The pressure-induced shift of the vibrational frequencies is presented.

One-loop tests of supersymmetric gauge theories on spheres

DOE PAGES

Minahan, Joseph A.; Naseer, Usman

2017-07-14

Here, we show that a recently conjectured form for perturbative supersymmetric partition functions on spheres of general dimension d is consistent with the at space limit of 6-dimensional N = 1 super Yang-Mills. We also show that the partition functions for N = 1 8- and 9-dimensional theories are consistent with their known at space limits.

Comments on "The multisynapse neural network and its application to fuzzy clustering".

PubMed

Yu, Jian; Hao, Pengwei

2005-05-01

In the above-mentioned paper, Wei and Fahn proposed a neural architecture, the multisynapse neural network, to solve constrained optimization problems including high-order, logarithmic, and sinusoidal forms, etc. As one of its main applications, a fuzzy bidirectional associative clustering network (FBACN) was proposed for fuzzy-partition clustering according to the objective-functional method. The connection between the objective-functional-based fuzzy c-partition algorithms and FBACN is the Lagrange multiplier approach. Unfortunately, the Lagrange multiplier approach was incorrectly applied so that FBACN does not equivalently minimize its corresponding constrained objective-function. Additionally, Wei and Fahn adopted traditional definition of fuzzy c-partition, which is not satisfied by FBACN. Therefore, FBACN can not solve constrained optimization problems, either.

Dual little strings and their partition functions

NASA Astrophysics Data System (ADS)

Bastian, Brice; Hohenegger, Stefan; Iqbal, Amer; Rey, Soo-Jong

2018-05-01

We study the topological string partition function of a class of toric, double elliptically fibered Calabi-Yau threefolds XN ,M at a generic point in the Kähler moduli space. These manifolds engineer little string theories in five dimensions or lower and are dual to stacks of M5-branes probing a transverse orbifold singularity. Using the refined topological vertex formalism, we explicitly calculate a generic building block which allows us to compute the topological string partition function of XN ,M as a series expansion in different Kähler parameters. Using this result, we give further explicit proof for a duality found previously in the literature, which relates XN ,M˜XN',M' for N M =N'M' and gcd (N ,M )=gcd (N',M') .

Integer Partitions and Convexity

NASA Astrophysics Data System (ADS)

Bouroubi, Sadek

2007-06-01

Let n be an integer >=1, and let p(n,k) and P(n,k) count the number of partitions of n into k parts, and the number of partitions of n into parts less than or equal to k, respectively. In this paper, we show that these functions are convex. The result includes the actual value of the constant of Bateman and Erdos.

State-dependent metabolic partitioning and energy conservation: A theoretical framework for understanding the function of sleep.

PubMed

Schmidt, Markus H; Swang, Theodore W; Hamilton, Ian M; Best, Janet A

2017-01-01

Metabolic rate reduction has been considered the mechanism by which sleep conserves energy, similar to torpor or hibernation. This mechanism of energy savings is in conflict with the known upregulation (compared to wake) of diverse functions during sleep and neglects a potential role in energy conservation for partitioning of biological operations by behavioral state. Indeed, energy savings as derived from state-dependent resource allocations have yet to be examined. A mathematical model is presented based on relative rates of energy deployment for biological processes upregulated during either wake or sleep. Using this model, energy savings from sleep-wake cycling over constant wakefulness is computed by comparing stable limit cycles for systems of differential equations. A primary objective is to compare potential energy savings derived from state-dependent metabolic partitioning versus metabolic rate reduction. Additionally, energy conservation from sleep quota and the circadian system are also quantified in relation to a continuous wake condition. As a function of metabolic partitioning, our calculations show that coupling of metabolic operations with behavioral state may provide comparatively greater energy savings than the measured decrease in metabolic rate, suggesting that actual energy savings derived from sleep may be more than 4-fold greater than previous estimates. A combination of state-dependent metabolic partitioning and modest metabolic rate reduction during sleep may enhance energy savings beyond what is achievable through metabolic partitioning alone; however, the relative contribution from metabolic partitioning diminishes as metabolic rate is decreased during the rest phase. Sleep quota and the circadian system further augment energy savings in the model. Finally, we propose that state-dependent resource allocation underpins both sleep homeostasis and the optimization of daily energy conservation across species. This new paradigm identifies an evolutionary selective advantage for the upregulation of central and peripheral biological processes during sleep, presenting a unifying construct to understand sleep function.

The effect of cholesterol on the partitioning of 1-octanol into POPC vesicles

NASA Astrophysics Data System (ADS)

Zakariaee Kouchaksaraee, Roja

Microcalorimetry has become a method of choice for sensitive characterization of biomolecular interactions. In this study, isothermal titration calorimetry (ITC) was used to measure the partitioning of 1-octanol into lipid bilayers composed of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC), a semi-unsaturated lipid, and cholesterol, a steroid, as a function of cholesterol molar concentration. The ITC instrument measures the heat evolved or absorbed upon titration of a liposome dispersion, at concentrations ranging from 0 to 40% cholesterol, into a suspension of 1-octanol in water. A model function was fit to the data in order to determine the partition coefficient of octanol into POPC bilayers and the enthalpy of interaction. I found that the partition coefficient increases and the heat of interaction becomes less negative with increasing cholesterol content, in contrast to results found by other groups for partitioning of alcohols into lipid-cholesterol bilayers containing saturated lipids. The heat of dilution of vesicles was also measured. Keywords: Partition coefficient; POPC; 1-Octanol; Cholesterol; Isothermal titration calorimetry; Lipid-alcohol interactions. Subject Terms: Calorimetry; Membranes (Biology); Biophysics; Biology -- Technique; Bilayer lipid membranes -- Biotechnology; Lipid membranes -- Biotechnology.

Thermodynamic holography.

PubMed

Wei, Bo-Bo; Jiang, Zhan-Feng; Liu, Ren-Bao

2015-10-19

The holographic principle states that the information about a volume of a system is encoded on the boundary surface of the volume. Holography appears in many branches of physics, such as optics, electromagnetism, many-body physics, quantum gravity, and string theory. Here we show that holography is also an underlying principle in thermodynamics, a most important foundation of physics. The thermodynamics of a system is fully determined by its partition function. We prove that the partition function of a finite but arbitrarily large system is an analytic function on the complex plane of physical parameters, and therefore the partition function in a region on the complex plane is uniquely determined by its values along the boundary. The thermodynamic holography has applications in studying thermodynamics of nano-scale systems (such as molecule engines, nano-generators and macromolecules) and provides a new approach to many-body physics.

Low Intensity, High Frequency Vibration Training to Improve Musculoskeletal Function in a Mouse Model of Duchenne Muscular Dystrophy

PubMed Central

Novotny, Susan A.; Mader, Tara L.; Greising, Angela G.; Lin, Angela S.; Guldberg, Robert E.; Warren, Gordon L.; Lowe, Dawn A.

2014-01-01

The objective of the study was to determine if low intensity, high frequency vibration training impacted the musculoskeletal system in a mouse model of Duchenne muscular dystrophy, relative to healthy mice. Three-week old wildtype (n = 26) and mdx mice (n = 22) were randomized to non-vibrated or vibrated (45 Hz and 0.6 g, 15 min/d, 5 d/wk) groups. In vivo and ex vivo contractile function of the anterior crural and extensor digitorum longus muscles, respectively, were assessed following 8 wks of vibration. Mdx mice were injected 5 and 1 days prior to sacrifice with Calcein and Xylenol, respectively. Muscles were prepared for histological and triglyceride analyses and subcutaneous and visceral fat pads were excised and weighed. Tibial bones were dissected and analyzed by micro-computed tomography for trabecular morphometry at the metaphysis, and cortical geometry and density at the mid-diaphysis. Three-point bending tests were used to assess cortical bone mechanical properties and a subset of tibiae was processed for dynamic histomorphometry. Vibration training for 8 wks did not alter trabecular morphometry, dynamic histomorphometry, cortical geometry, or mechanical properties (P≥0.34). Vibration did not alter any measure of muscle contractile function (P≥0.12); however the preservation of muscle function and morphology in mdx mice indicates vibration is not deleterious to muscle lacking dystrophin. Vibrated mice had smaller subcutaneous fat pads (P = 0.03) and higher intramuscular triglyceride concentrations (P = 0.03). These data suggest that vibration training at 45 Hz and 0.6 g did not significantly impact the tibial bone and the surrounding musculature, but may influence fat distribution in mice. PMID:25121503

Parallel computations and control of adaptive structures

NASA Technical Reports Server (NTRS)

Park, K. C.; Alvin, Kenneth F.; Belvin, W. Keith; Chong, K. P. (Editor); Liu, S. C. (Editor); Li, J. C. (Editor)

1991-01-01

The equations of motion for structures with adaptive elements for vibration control are presented for parallel computations to be used as a software package for real-time control of flexible space structures. A brief introduction of the state-of-the-art parallel computational capability is also presented. Time marching strategies are developed for an effective use of massive parallel mapping, partitioning, and the necessary arithmetic operations. An example is offered for the simulation of control-structure interaction on a parallel computer and the impact of the approach presented for applications in other disciplines than aerospace industry is assessed.

The vibrational excitation of hot molecules by low energy electron impact

NASA Astrophysics Data System (ADS)

Kato, H.; Ohkawa, M.; Hoshino, M.; Campbell, L.; Brunger, M. J.; Tanaka, H.

2010-01-01

We report vibrational excitation functions and angular distributions for electron scattering from the ground vibrational quantum (000), the bending vibrational quantum (010) and the unresolved first bending overtone (020) and symmetric stretch (100) modes of the ground-electronic state in hot (750 K) carbon dioxide (CO2) molecules. The excitation function measurements were carried out at incident electron energies in the range of 1-9 eV, and at the electron scattering angles of 30°, 60°, 90° and 120°.

Ocean surface partitioning strategies using ocean colour remote Sensing: A review

NASA Astrophysics Data System (ADS)

Krug, Lilian Anne; Platt, Trevor; Sathyendranath, Shubha; Barbosa, Ana B.

2017-06-01

The ocean surface is organized into regions with distinct properties reflecting the complexity of interactions between environmental forcing and biological responses. The delineation of these functional units, each with unique, homogeneous properties and underlying ecosystem structure and dynamics, can be defined as ocean surface partitioning. The main purposes and applications of ocean partitioning include the evaluation of particular marine environments; generation of more accurate satellite ocean colour products; assimilation of data into biogeochemical and climate models; and establishment of ecosystem-based management practices. This paper reviews the diverse approaches implemented for ocean surface partition into functional units, using ocean colour remote sensing (OCRS) data, including their purposes, criteria, methods and scales. OCRS offers a synoptic, high spatial-temporal resolution, multi-decadal coverage of bio-optical properties, relevant to the applications and value of ocean surface partitioning. In combination with other biotic and/or abiotic data, OCRS-derived data (e.g., chlorophyll-a, optical properties) provide a broad and varied source of information that can be analysed using different delineation methods derived from subjective, expert-based to unsupervised learning approaches (e.g., cluster, fuzzy and empirical orthogonal function analyses). Partition schemes are applied at global to mesoscale spatial coverage, with static (time-invariant) or dynamic (time-varying) representations. A case study, the highly heterogeneous area off SW Iberian Peninsula (NE Atlantic), illustrates how the selection of spatial coverage and temporal representation affects the discrimination of distinct environmental drivers of phytoplankton variability. Advances in operational oceanography and in the subject area of satellite ocean colour, including development of new sensors, algorithms and products, are among the potential benefits from extended use, scope and applications of ocean surface partitioning using OCRS.

Adaptations of mouse skeletal muscle to low intensity vibration training

PubMed Central

McKeehen, James N.; Novotny, Susan A.; Baltgalvis, Kristen A.; Call, Jarrod A.; Nuckley, David J.; Lowe, Dawn A.

2013-01-01

Purpose We tested the hypothesis that low intensity vibration training in mice improves contractile function of hindlimb skeletal muscles and promotes exercise-related cellular adaptations. Methods We subjected C57BL/6J mice to 6 wk, 5 d·wk−1, 15 min·d−1 of sham or low intensity vibration (45 Hz, 1.0 g) while housed in traditional cages (Sham-Active, n=8; Vibrated-Active, n=10) or in small cages to restrict physical activity (Sham-Restricted, n=8; Vibrated-Restricted, n=8). Contractile function and resistance to fatigue were tested in vivo (anterior and posterior crural muscles) and ex vivo on the soleus muscle. Tibialis anterior and soleus muscles were evaluated histologically for alterations in oxidative metabolism, capillarity, and fiber types. Epididymal fat pad and hindlimb muscle masses were measured. Two-way ANOVAs were used to determine effects of vibration and physical inactivity. Results Vibration training resulted in a 10% increase in maximal isometric torque (P=0.038) and 16% faster maximal rate of relaxation (P=0.030) of the anterior crural muscles. Posterior crural muscles were unaffected by vibration, with the exception of greater rates of contraction in Vibrated-Restricted mice compared to Vibrated-Active and Sham-Restricted mice (P=0.022). Soleus muscle maximal isometric tetanic force tended to be greater (P=0.057) and maximal relaxation was 20% faster (P=0.005) in Vibrated compared to Sham mice. Restriction of physical activity induced muscle weakness but was not required for vibration to be effective in improving strength or relaxation. Vibration training did not impact muscle fatigability or any indicator of cellular adaptation investigated (P≥0.431). Fat pad but not hindlimb muscle masses were affected by vibration training. Conclusion Vibration training in mice improved muscle contractility, specifically strength and relaxation rates, with no indication of adverse effects to muscle function or cellular adaptations. PMID:23274599

The effect of a twin tunnel on the propagation of ground-borne vibration from an underground railway

NASA Astrophysics Data System (ADS)

Kuo, K. A.; Hunt, H. E. M.; Hussein, M. F. M.

2011-12-01

Accurate predictions of ground-borne vibration levels in the vicinity of an underground railway are greatly sought after in modern urban centres. Yet the complexity involved in simulating the underground environment means that it is necessary to make simplifying assumptions about this system. One such commonly made assumption is to ignore the effects of neighbouring tunnels, despite the fact that many underground railway lines consist of twin-bored tunnels, one for the outbound direction and one for the inbound direction. This paper presents a unique model for two tunnels embedded in a homogeneous, elastic fullspace. Each of these tunnels is subject to both known, dynamic train forces and dynamic cavity forces. The net forces acting on the tunnels are written as the sum of those tractions acting on the invert of a single tunnel, and those tractions that represent the motion induced by the neighbouring tunnel. By apportioning the tractions in this way, the vibration response of a two-tunnel system is written as a linear combination of displacement fields produced by a single-tunnel system. Using Fourier decomposition, forces are partitioned into symmetric and antisymmetric modenumber components to minimise computation times. The significance of the interactions between two tunnels is quantified by calculating the insertion gains, in both the vertical and horizontal directions, that result from the existence of a second tunnel. The insertion-gain results are shown to be localised and highly dependent on frequency, tunnel orientation and tunnel thickness. At some locations, the magnitude of these insertion gains is greater than 20 dB. This demonstrates that a high degree of inaccuracy exists in any surface vibration prediction model that includes only one of the two tunnels. This novel two-tunnel solution represents a significant contribution to the existing body of research into vibration from underground railways, as it shows that the second tunnel has a significant influence on the accuracy of vibration predictions for underground railways.

The impact of aerosol composition on the particle to gas partitioning of reactive mercury.

PubMed

Rutter, Andrew P; Schauer, James J

2007-06-01

A laboratory system was developed to study the gas-particle partitioning of reactive mercury (RM) as a function of aerosol composition in synthetic atmospheric particulate matter. The collection of RM was achieved by filter- and sorbent-based methods. Analyses of the RM collected on the filters and sorbents were performed using thermal extraction combined with cold vapor atomic fluorescence spectroscopy (CVAFS), allowing direct measurement of the RM load on the substrates. Laboratory measurements of the gas-particle partitioning coefficients of RM to atmospheric aerosol particles revealed a strong dependence on aerosol composition, with partitioning coefficients that varied by orders of magnitude depending on the composition of the particles. Particles of sodium nitrate and the chlorides of potassium and sodium had high partitioning coefficients, shifting the RM partitioning toward the particle phase, while ammonium sulfate, levoglucosan, and adipic acid caused the RM to partition toward the gas phase and, therefore, had partitioning coefficients that were lower by orders of magnitude.

Two-phase thermodynamic model for computing entropies of liquids reanalyzed

NASA Astrophysics Data System (ADS)

Sun, Tao; Xian, Jiawei; Zhang, Huai; Zhang, Zhigang; Zhang, Yigang

2017-11-01

The two-phase thermodynamic (2PT) model [S.-T. Lin et al., J. Chem. Phys. 119, 11792-11805 (2003)] provides a promising paradigm to efficiently determine the ionic entropies of liquids from molecular dynamics. In this model, the vibrational density of states (VDoS) of a liquid is decomposed into a diffusive gas-like component and a vibrational solid-like component. By treating the diffusive component as hard sphere (HS) gas and the vibrational component as harmonic oscillators, the ionic entropy of the liquid is determined. Here we examine three issues crucial for practical implementations of the 2PT model: (i) the mismatch between the VDoS of the liquid system and that of the HS gas; (ii) the excess entropy of the HS gas; (iii) the partition of the gas-like and solid-like components. Some of these issues have not been addressed before, yet they profoundly change the entropy predicted from the model. Based on these findings, a revised 2PT formalism is proposed and successfully tested in systems with Lennard-Jones potentials as well as many-atom potentials of liquid metals. Aside from being capable of performing quick entropy estimations for a wide range of systems, the formalism also supports fine-tuning to accurately determine entropies at specific thermal states.

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

NASA Technical Reports Server (NTRS)

Williams, Robert L., II

1994-01-01

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Brain Network Regional Synchrony Analysis in Deafness

PubMed Central

Xu, Lei; Liang, Mao-Jin

2018-01-01

Deafness, the most common auditory disease, has greatly affected people for a long time. The major treatment for deafness is cochlear implantation (CI). However, till today, there is still a lack of objective and precise indicator serving as evaluation of the effectiveness of the cochlear implantation. The goal of this EEG-based study is to effectively distinguish CI children from those prelingual deafened children without cochlear implantation. The proposed method is based on the functional connectivity analysis, which focuses on the brain network regional synchrony. Specifically, we compute the functional connectivity between each channel pair first. Then, we quantify the brain network synchrony among regions of interests (ROIs), where both intraregional synchrony and interregional synchrony are computed. And finally the synchrony values are concatenated to form the feature vector for the SVM classifier. What is more, we develop a new ROI partition method of 128-channel EEG recording system. That is, both the existing ROI partition method and the proposed ROI partition method are used in the experiments. Compared with the existing EEG signal classification methods, our proposed method has achieved significant improvements as large as 87.20% and 86.30% when the existing ROI partition method and the proposed ROI partition method are used, respectively. It further demonstrates that the new ROI partition method is comparable to the existing ROI partition method. PMID:29854776

Application of one-dimensional semiclassical transition state theory to the CH3OH + H ⇌ CH2OH/CH3O + H2 reactions.

PubMed

Shan, Xiao; Clary, David C

2018-03-13

The rate constants of the two branches of H-abstractions from CH 3 OH by the H-atom and the corresponding reactions in the reverse direction are calculated using the one-dimensional semiclassical transition state theory (1D SCTST). In this method, only the reaction mode vibration of the transition state (TS) is treated anharmonically, while the remaining internal degrees of freedom are treated as they would have been in a standard TS theory calculation. A total of eight ab initio single-point energy calculations are performed in addition to the computational cost of a standard TS theory calculation. This allows a second-order Richardson extrapolation method to be employed to improve the numerical estimation of the third- and fourth-order derivatives, which in turn are used in the calculation of the anharmonic constant. Hindered-rotor (HR) vibrations are identified in the equilibrium states of CH 3 OH and CH 2 OH, and the TSs of the reactions. The partition function of the HRs are calculated using both a simple harmonic oscillator model and a more sophisticated one-dimensional torsional eigenvalue summation (1D TES) method. The 1D TES method can be easily adapted in 1D SCTST computation. The resulting 1D SCTST with 1D TES rate constants show good agreement to previous theoretical and experimental works. The effects of the HR on rate constants for different reactions are also investigated.This article is part of the theme issue 'Modern theoretical chemistry'. © 2018 The Author(s).

Amide I vibrational circular dichroism of dipeptide: Conformation dependence and fragment analysis

NASA Astrophysics Data System (ADS)

Choi, Jun-Ho; Cho, Minhaeng

2004-03-01

The amide I vibrational circular dichroic response of alanine dipeptide analog (ADA) was theoretically investigated and the density functional theory calculation and fragment analysis results are presented. A variety of vibrational spectroscopic properties, local and normal mode frequencies, coupling constant, dipole, and rotational strengths, are calculated by varying two dihedral angles determining the three-dimensional ADA conformation. Considering two monopeptide fragments separately, we show that the amide I vibrational circular dichroism of the ADA can be quantitatively predicted. For several representative conformations of the model ADA, vibrational circular dichroism spectra are calculated by using both the density functional theory calculation and fragment analysis methods.

Period of vibration of axially vibrating truly nonlinear rod

NASA Astrophysics Data System (ADS)

Cveticanin, L.

2016-07-01

In this paper the axial vibration of a muscle whose fibers are parallel to the direction of muscle compression is investigated. The model is a clamped-free rod with a strongly nonlinear elastic property. Axial vibration is described by a nonlinear partial differential equation. A solution of the equation is constructed for special initial conditions by using the method of separation of variables. The partial differential equation is separated into two uncoupled strongly nonlinear second order differential equations. Both equations, with displacement function and with time function are exactly determined. Exact solutions are given in the form of inverse incomplete and inverse complete Beta function. Using boundary and initial conditions, the frequency of vibration is obtained. It has to be mentioned that the determined frequency represents the exact analytic description for the axially vibrating truly nonlinear clamped-free rod. The procedure suggested in this paper is applied for calculation of the frequency of the longissimus dorsi muscle of a cow. The influence of elasticity order and elasticity coefficient on the frequency property is tested.

The interaction of sound with a poroelastic ground

NASA Astrophysics Data System (ADS)

Hickey, C. J.

2012-12-01

An airborne acoustic wave impinging on the surface of the ground provides a good mechanical source for investigating the near surface. Since the ground is porous, the impinging sound wave induces motion of the fluid within the pores as well as vibrating the solid framework. The most complete understanding of the interaction of airborne sound with the ground is to treat the ground as a poroelastic or poroviscoelastic medium. This treatment predicts that three types of waves can propagate in a ground with a deformable framework: two compressional waves, the fast or Type I and slow or Type II wave and one shear wave. Model calculations of the energy partition and an air-soil interface predict that most of the energy is partitioned into the Type II compressional wave, less into the Type I compressional wave, and little energy is partitioned into the shear wave. However, when measuring the solid motion of the soil one must consider how much of that wave energy is in terms of solid velocity. The deformation associated with Type II compressional wave has only a small contribution from the solid component whereas the bulk deformation of the Type I compressional wave has a solid to fluid deformation ratio of approximately one. This modeling suggests that the soil solid velocity induced by an acoustic source is associated with the Type I compressional wave. In other words, the airborne source is simply an inefficient seismic source.

Topological strings on singular elliptic Calabi-Yau 3-folds and minimal 6d SCFTs

NASA Astrophysics Data System (ADS)

Del Zotto, Michele; Gu, Jie; Huang, Min-xin; Kashani-Poor, Amir-Kian; Klemm, Albrecht; Lockhart, Guglielmo

2018-03-01

We apply the modular approach to computing the topological string partition function on non-compact elliptically fibered Calabi-Yau 3-folds with higher Kodaira singularities in the fiber. The approach consists in making an ansatz for the partition function at given base degree, exact in all fiber classes to arbitrary order and to all genus, in terms of a rational function of weak Jacobi forms. Our results yield, at given base degree, the elliptic genus of the corresponding non-critical 6d string, and thus the associated BPS invariants of the 6d theory. The required elliptic indices are determined from the chiral anomaly 4-form of the 2d worldsheet theories, or the 8-form of the corresponding 6d theories, and completely fix the holomorphic anomaly equation constraining the partition function. We introduce subrings of the known rings of Weyl invariant Jacobi forms which are adapted to the additional symmetries of the partition function, making its computation feasible to low base wrapping number. In contradistinction to the case of simpler singularities, generic vanishing conditions on BPS numbers are no longer sufficient to fix the modular ansatz at arbitrary base wrapping degree. We show that to low degree, imposing exact vanishing conditions does suffice, and conjecture this to be the case generally.

Comparison of modeling approaches for carbon partitioning: Impact on estimates of global net primary production and equilibrium biomass of woody vegetation from MODIS GPP

Treesearch

Takeshi Ise; Creighton M. Litton; Christian P. Giardina; Akihiko Ito

2010-01-01

Partitioning of gross primary production (GPP) to aboveground versus belowground, to growth versus respiration, and to short versus long�]lived tissues exerts a strong influence on ecosystem structure and function, with potentially large implications for the global carbon budget. A recent meta-analysis of forest ecosystems suggests that carbon partitioning...

Non-equilibrium plasma kinetics of reacting CO: an improved state to state approach

NASA Astrophysics Data System (ADS)

Pietanza, L. D.; Colonna, G.; Capitelli, M.

2017-12-01

Non-equilibrium plasma kinetics of reacting CO for conditions typically met in microwave discharges have been developed based on the coupling of excited state kinetics and the Boltzmann equation for the electron energy distribution function (EEDF). Particular attention is given to the insertion in the vibrational kinetics of a complete set of electron molecule resonant processes linking the whole vibrational ladder of the CO molecule, as well as to the role of Boudouard reaction, i.e. the process of forming CO2 by two vibrationally excited CO molecules, in shaping the vibrational distribution of CO and promoting reaction channels assisted by vibrational excitation (pure vibrational mechanisms, PVM). PVM mechanisms can become competitive with electron impact dissociation processes (DEM) in the activation of CO. A case study reproducing the conditions of a microwave discharge has been considered following the coupled kinetics also in the post discharge conditions. Results include the evolution of EEDF in discharge and post discharge conditions highlighting the role of superelastic vibrational and electronic collisions in shaping the EEDF. Moreover, PVM rate coefficients and DEM ones are studied as a function of gas temperature, showing a non-Arrhenius behavior, i.e. the rate coefficients increase with decreasing gas temperature as a result of a vibrational-vibrational (V-V) pumping up mechanism able to form plateaux in the vibrational distribution function. The accuracy of the results is discussed in particular in connection to the present knowledge of the activation energy of the Boudouard process.

Tailoring vibration mode shapes using topology optimization and functionally graded material concepts

NASA Astrophysics Data System (ADS)

Montealegre Rubio, Wilfredo; Paulino, Glaucio H.; Nelli Silva, Emilio Carlos

2011-02-01

Tailoring specified vibration modes is a requirement for designing piezoelectric devices aimed at dynamic-type applications. A technique for designing the shape of specified vibration modes is the topology optimization method (TOM) which finds an optimum material distribution inside a design domain to obtain a structure that vibrates according to specified eigenfrequencies and eigenmodes. Nevertheless, when the TOM is applied to dynamic problems, the well-known grayscale or intermediate material problem arises which can invalidate the post-processing of the optimal result. Thus, a more natural way for solving dynamic problems using TOM is to allow intermediate material values. This idea leads to the functionally graded material (FGM) concept. In fact, FGMs are materials whose properties and microstructure continuously change along a specific direction. Therefore, in this paper, an approach is presented for tailoring user-defined vibration modes, by applying the TOM and FGM concepts to design functionally graded piezoelectric transducers (FGPT) and non-piezoelectric structures (functionally graded structures—FGS) in order to achieve maximum and/or minimum vibration amplitudes at certain points of the structure, by simultaneously finding the topology and material gradation function. The optimization problem is solved by using sequential linear programming. Two-dimensional results are presented to illustrate the method.

Witten index for noncompact dynamics

NASA Astrophysics Data System (ADS)

Lee, Seung-Joo; Yi, Piljin

2016-06-01

Among gauged dynamics motivated by string theory, we find many with gapless asymptotic directions. Although the natural boundary condition for ground states is L 2, one often turns on chemical potentials or supersymmetric mass terms to regulate the infrared issues, instead, and computes the twisted partition function. We point out how this procedure generically fails to capture physical L 2 Witten index with often misleading results. We also explore how, nevertheless, the Witten index is sometimes intricately embedded in such twisted partition functions. For d = 1 theories with gapless continuum sector from gauge multiplets, such as non-primitive quivers and pure Yang-Mills, a further subtlety exists, leading to fractional expressions. Quite unexpectedly, however, the integral L 2 Witten index can be extracted directly and easily from the twisted partition function of such theories. This phenomenon is tied to the notion of the rational invariant that appears naturally in the wall-crossing formulae, and offers a general mechanism of reading off Witten index directly from the twisted partition function. Along the way, we correct early numerical results for some of mathcal{N} = 4 , 8 , 16 pure Yang-Mills quantum mechanics, and count threshold bound states for general gauge groups beyond SU( N ).

Hand function in workers with hand-arm vibration syndrome.

PubMed

Cederlund, R; Isacsson, A; Lundborg, G

1999-01-01

Hand-arm vibration syndrome has been specially addressed in the Scandinavian countries in recent years, but the syndrome is still not sufficiently recognized in many countries. The object of this preliminary study was to describe the nature and character of vibration-induced impairment in the hands of exposed workers. Twenty symptomatic male workers (aged 28 to 65 years) subjected to vibration by hand-held tools were interviewed about subjective symptoms and activities of daily living and were assessed with a battery of objective tests for sensibility, dexterity, grip function, and grip strength. The test results were compared with normative data. The majority of patients complained of cold intolerance, numbness, pain, sensory impairment, and difficulties in handling manual tools and in handwriting. The various objective tests showed considerable variation in indications of pathologic outcome, revealing differences in sensitivity to detect impaired hand function. Semmes-Weinstein monofilament testing for perception of light touch-deep pressure sensation, the small-object shape identification test, and moving two-point discrimination testing for functional sensibility provided the most indications of pathologic outcomes. The authors conclude that vibration-exposed patients present considerable impairment in hand function.

Short-Term Effects of Whole-Body Vibration Combined with Task-Related Training on Upper Extremity Function, Spasticity, and Grip Strength in Subjects with Poststroke Hemiplegia: A Pilot Randomized Controlled Trial.

PubMed

Lee, Jung-Sun; Kim, Chang-Yong; Kim, Hyeong-Dong

2016-08-01

The aim of this study was to determine the effect of whole-body vibration training combined with task-related training on arm function, spasticity, and grip strength in subjects with poststroke hemiplegia. Forty-five subjects with poststroke were randomly allocated to 3 groups, each with 15 subjects as follows: control group, whole-body vibration group, and whole-body vibration plus task-related training group. Outcome was evaluated by clinical evaluation and measurements of the grip strength before and 4 weeks after intervention. Our results show that there was a significantly greater increase in the Fugl-Meyer scale, maximal grip strength of the affected hand, and grip strength normalized to the less affected hand in subjects undergoing the whole-body vibration training compared with the control group after the test. Furthermore, there was a significantly greater increase in the Wolf motor function test and a decrease in the modified Ashworth spasticity total scores in subjects who underwent whole-body vibration plus task-related training compared with those in the other 2 groups after the test. The findings indicate that the use of whole-body vibration training combined with task-related training has more benefits on the improvement of arm function, spasticity, and maximal grip strength than conventional upper limb training alone or with whole-body vibration in people with poststroke hemiplegia.

Suppressing the image smear of the vibration modulation transfer function for remote-sensing optical cameras.

PubMed

Li, Jin; Liu, Zilong; Liu, Si

2017-02-20

In on-board photographing processes of satellite cameras, the platform vibration can generate image motion, distortion, and smear, which seriously affect the image quality and image positioning. In this paper, we create a mathematical model of a vibrating modulate transfer function (VMTF) for a remote-sensing camera. The total MTF of a camera is reduced by the VMTF, which means the image quality is degraded. In order to avoid the degeneration of the total MTF caused by vibrations, we use an Mn-20Cu-5Ni-2Fe (M2052) manganese copper alloy material to fabricate a vibration-isolation mechanism (VIM). The VIM can transform platform vibration energy into irreversible thermal energy with its internal twin crystals structure. Our experiment shows the M2052 manganese copper alloy material is good enough to suppress image motion below 125 Hz, which is the vibration frequency of satellite platforms. The camera optical system has a higher MTF after suppressing the vibration of the M2052 material than before.

Diagrammatic expansion for positive density-response spectra: Application to the electron gas

NASA Astrophysics Data System (ADS)

Uimonen, A.-M.; Stefanucci, G.; Pavlyukh, Y.; van Leeuwen, R.

2015-03-01

In a recent paper [Phys. Rev. B 90, 115134 (2014), 10.1103/PhysRevB.90.115134] we put forward a diagrammatic expansion for the self-energy which guarantees the positivity of the spectral function. In this work we extend the theory to the density-response function. We write the generic diagram for the density-response spectrum as the sum of "partitions." In a partition the original diagram is evaluated using time-ordered Green's functions on the left half of the diagram, antitime-ordered Green's functions on the right half of the diagram, and lesser or greater Green's function gluing the two halves. As there exists more than one way to cut a diagram in two halves, to every diagram corresponds more than one partition. We recognize that the most convenient diagrammatic objects for constructing a theory of positive spectra are the half-diagrams. Diagrammatic approximations obtained by summing the squares of half-diagrams do indeed correspond to a combination of partitions which, by construction, yield a positive spectrum. We develop the theory using bare Green's functions and subsequently extend it to dressed Green's functions. We further prove a connection between the positivity of the spectral function and the analytic properties of the polarizability. The general theory is illustrated with several examples and then applied to solve the long-standing problem of including vertex corrections without altering the positivity of the spectrum. In fact already the first-order vertex diagram, relevant to the study of gradient expansion, Friedel oscillations, etc., leads to spectra which are negative in certain frequency domain. We find that the simplest approximation to cure this deficiency is given by the sum of the zeroth-order bubble diagram, the first-order vertex diagram, and a partition of the second-order ladder diagram. We evaluate this approximation in the three-dimensional homogeneous electron gas and show the positivity of the spectrum for all frequencies and densities.

Exact deconstruction of the 6D (2,0) theory

NASA Astrophysics Data System (ADS)

Hayling, J.; Papageorgakis, C.; Pomoni, E.; Rodríguez-Gómez, D.

2017-06-01

The dimensional-deconstruction prescription of Arkani-Hamed, Cohen, Kaplan, Karch and Motl provides a mechanism for recovering the A-type (2,0) theories on T 2, starting from a four-dimensional N=2 circular-quiver theory. We put this conjecture to the test using two exact-counting arguments: in the decompactification limit, we compare the Higgs-branch Hilbert series of the 4D N=2 quiver to the "half-BPS" limit of the (2,0) superconformal index. We also compare the full partition function for the 4D quiver on S 4 to the (2,0) partition function on S 4 × T 2. In both cases we find exact agreement. The partition function calculation sets up a dictionary between exact results in 4D and 6D.

Partition functions with spin in AdS2 via quasinormal mode methods

DOE PAGES

Keeler, Cynthia; Lisbão, Pedro; Ng, Gim Seng

2016-10-12

We extend the results of [1], computing one loop partition functions for massive fields with spin half in AdS 2 using the quasinormal mode method proposed by Denef, Hartnoll, and Sachdev [2]. We find the finite representations of SO(2,1) for spin zero and spin half, consisting of a highest weight state |hi and descendants with non-unitary values of h. These finite representations capture the poles and zeroes of the one loop determinants. Together with the asymptotic behavior of the partition functions (which can be easily computed using a large mass heat kernel expansion), these are sufficient to determine the fullmore » answer for the one loop determinants. We also discuss extensions to higher dimensional AdS 2n and higher spins.« less

Practical deviations from Henry`s law for water/air partitioning of volatile organic compounds

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schabron, J.F.; Rovani, J.F. Jr.

A study was conducted to define parameters relating to the use of a down hole submersible photoionization detector (PID) probe to measure volatile organic compounds (VOCs) in an artificial headspace. The partitioning of toluene and trichloroethylene between water and air was studied as a function of analyte concentration and water temperature. The Henry`s law constant governing this partitioning represents an ideal condition at infinite dilution for a particular temperature. The results show that in practice. this partitioning is far from ideal. Conditions resulting in apparent, practical deviations from Henry`s law include temperature and VOC concentration. Thus, a single value ofmore » Henry`s law constant for a particular VOC such as toluene can provide only an approximation of concentration in the field. Detector response in saturated humidity environments as a function of water temperature and analyte concentration was studied also.« less

Dimerization controls the lipid raft partitioning of uPAR/CD87 and regulates its biological functions

PubMed Central

Cunningham, Orla; Andolfo, Annapaola; Santovito, Maria Lisa; Iuzzolino, Lucia; Blasi, Francesco; Sidenius, Nicolai

2003-01-01

The urokinase-type plasminogen activator receptor (uPAR/CD87) is a glycosylphosphatidylinositol-anchored membrane protein with multiple functions in extracellular proteolysis, cell adhesion, cell migration and proliferation. We now report that cell surface uPAR dimerizes and that dimeric uPAR partitions preferentially to detergent-resistant lipid rafts. Dimerization of uPAR did not require raft partitioning as the lowering of membrane cholesterol failed to reduce dimerization and as a transmembrane uPAR chimera, which does not partition to lipid rafts, also dimerized efficiently. While uPA bound to uPAR independently of its membrane localization and dimerization status, uPA-induced uPAR cleavage was strongly accelerated in lipid rafts. In contrast to uPA, the binding of Vn occurred preferentially to raft- associated dimeric uPAR and was completely blocked by cholesterol depletion. PMID:14609946

Thermodynamic limit of random partitions and dispersionless Toda hierarchy

NASA Astrophysics Data System (ADS)

Takasaki, Kanehisa; Nakatsu, Toshio

2012-01-01

We study the thermodynamic limit of random partition models for the instanton sum of 4D and 5D supersymmetric U(1) gauge theories deformed by some physical observables. The physical observables correspond to external potentials in the statistical model. The partition function is reformulated in terms of the density function of Maya diagrams. The thermodynamic limit is governed by a limit shape of Young diagrams associated with dominant terms in the partition function. The limit shape is characterized by a variational problem, which is further converted to a scalar-valued Riemann-Hilbert problem. This Riemann-Hilbert problem is solved with the aid of a complex curve, which may be thought of as the Seiberg-Witten curve of the deformed U(1) gauge theory. This solution of the Riemann-Hilbert problem is identified with a special solution of the dispersionless Toda hierarchy that satisfies a pair of generalized string equations. The generalized string equations for the 5D gauge theory are shown to be related to hidden symmetries of the statistical model. The prepotential and the Seiberg-Witten differential are also considered.

Maternal vibration: an important cue for embryo hatching in a subsocial shield bug.

PubMed

Mukai, Hiromi; Hironaka, Mantaro; Tojo, Sumio; Nomakuchi, Shintaro

2014-01-01

Hatching care has been reported for many taxonomic groups, from invertebrates to vertebrates. The sophisticated care that occurs around hatching time is expected to have an adaptive function supporting the feeble young. However, details of the characteristics of the adaptive function of hatching care remain unclear. This study investigated the hatching care of the subsocial shield bug, Parastrachia japonensis (Heteroptera: Parastrachiidae) to verify its function. Results show that the P. japonensis mothers vibrated the egg mass intermittently while maintaining an egg-guarding posture. Then embryos started to emerge from their shells synchronously. Unlike such behaviors of closely related species, this vibrating behavior was faint, but lasted more than 6 h. To investigate the effect of this behavior on hatching synchrony and hatching success, we observed the hatching pattern and the hatching rate in control, mother-removed, and two artificial vibration groups. Control broods experienced continuous guarding from the mother. Intermittent artificial vibration broods were exposed to vibrations that matched the temporal pattern of maternal vibration produced by a motor. They showed synchronous hatching patterns and high hatching rates. However, for mother-removed broods, which were isolated from the mother, and when we provided continuous artificial vibration that did not match the temporal pattern of the maternal vibration, embryo hatching was not only asynchronous: some embryos failed to emerge from their shells. These results lead us to infer that hatching care in P. japonensis has two functions: hatching regulation and hatching assistance. Nevertheless, several points of observational and circumstantial evidence clearly contraindicate hatching assistance. A reduction in the hatching rate might result from dependence on maternal hatching care as a strong cue in P. japonensis. We conclude that the hatching care of P. japonensis regulates the hatching pattern and serves as an important cue to induce embryo hatching.

Influence of Type of Frequency Weighting Function On VDV Analysis

NASA Astrophysics Data System (ADS)

Kowalska-Koczwara, Alicja; Stypuła, Krzysztof

2017-10-01

Transport vibrations are the subject of many research, mostly their influence on structural elements of the building is investigated. However, nowadays, especially in the centres of large cities were apartments, residential buildings are closer to the transport vibration sources, an increasing attention is given to providing vibrational comfort to humans in buildings. Currently, in most countries, two main methods of evaluation are used: root mean squared method (RMS) and vibration dose value (VDV). In this article, VDV method is presented and the analysis of the weighting functions selection on value of VDV is made. Measurements required for the analysis were made in Krakow, on masonry, residential, two storey building located in the city centre. The building is subjected into two transport vibration sources: tram passages and vehicle passages on very close located road. Measurement points were located on the basement wall at ground level to control the excitation and in the middle of the floor on the highest storey (in the place where people percept vibration). The room chosen for measurements is located closest to the transport excitation sources. During the measurements, 25 vibration events were recorded and analysed. VDV values were calculated for three different weighting functions according to standard: ISO 2631-1, ISO 2631-2 and BS-6841. Differences in VDV values are shown, but also influence of the weighting function selection on result of evaluation is also presented. VDV analysis was performed not only for the individual vibration event but also all day and night vibration exposure were calculated using formulas contained in the annex to the standard BS-6841. It is demonstrated that, although there are differences in the values of VDV, an influence on all day and night exposure is no longer so significant.

The performance of a piezoelectric-sensor-based SHM system under a combined cryogenic temperature and vibration environment

NASA Astrophysics Data System (ADS)

Qing, Xinlin P.; Beard, Shawn J.; Kumar, Amrita; Sullivan, Kevin; Aguilar, Robert; Merchant, Munir; Taniguchi, Mike

2008-10-01

A series of tests have been conducted to determine the survivability and functionality of a piezoelectric-sensor-based active structural health monitoring (SHM) SMART Tape system under the operating conditions of typical liquid rocket engines such as cryogenic temperature and vibration loads. The performance of different piezoelectric sensors and a low temperature adhesive under cryogenic temperature was first investigated. The active SHM system for liquid rocket engines was exposed to flight vibration and shock environments on a simulated large booster LOX-H2 engine propellant duct conditioned to cryogenic temperatures to evaluate the physical robustness of the built-in sensor network as well as operational survivability and functionality. Test results demonstrated that the developed SMART Tape system can withstand operational levels of vibration and shock energy on a representative rocket engine duct assembly, and is functional under the combined cryogenic temperature and vibration environment.

Phase diagram of q-deformed Yang-Mills theory on S 2 at non-zero θ-angle

NASA Astrophysics Data System (ADS)

Okuyama, Kazumi

2018-04-01

We study the phase diagram of q-deformed Yang-Mills theory on S 2 at non-zero θ-angle using the exact partition function at finite N . By evaluating the exact partition function numerically, we find evidence for the existence of a series of phase transitions at non-zero θ-angle as conjectured in [hep-th/0509004

GPS/INS integration by functional partitioning

NASA Astrophysics Data System (ADS)

Diesel, John W.

It is shown that a GPS/INS system integrated by functional partitioning can satisfy all of the RTCA navigation requirements and goals. This is accomplished by accurately calibrating the INS using GPS after the inertial instruments are thermally stabilized and by exploiting the very slow subsequent error growth in the INS information. In this way, autonomous integrity monitoring can be achieved using only existing or presently planned systems.

Portable vibration exciter

NASA Technical Reports Server (NTRS)

Beecher, L. C.; Williams, F. T.

1970-01-01

Gas-driven vibration exciter produces a sinusoidal excitation function controllable in frequency and in amplitude. It allows direct vibration testing of components under normal loads, removing the possibility of component damage due to high static pressure.

Research Program for Vibration Control in Structures

NASA Technical Reports Server (NTRS)

Mingori, D. L.; Gibson, J. S.

1986-01-01

Purpose of program to apply control theory to large space structures (LSS's) and design practical compensator for suppressing vibration. Program models LSS as distributed system. Control theory applied to produce compensator described by functional gains and transfer functions. Used for comparison of robustness of low- and high-order compensators that control surface vibrations of realistic wrap-rib antenna. Program written in FORTRAN for batch execution.

Molecular dynamics and vibrational relaxations in liquid nitromethane.

NASA Astrophysics Data System (ADS)

Grazia Giorgini, Maria; Mariani, Leonardo; Morresi, Assunta; Paliani, Giulio; Cataliotti, Rosario Sergio

The vibrational relaxation processes of totally symmetric v1 (CH stretching and v5 (NO2 bending) motions of liquid nitromethane have been studied as a function of temperature and concentration in CD3NO2 and CCl4 solutions. The experimental vibrational correlation functions of these two modes have shown that relaxation is collision assisted and suitable for modelling with the stochastic Kubo-Rothschild theory.

STRUCTURAL DYNAMICS OF METAL PARTITIONING TO MINERAL SURFACES

EPA Science Inventory

The conceptual understanding of surface complexation reactions that control trace element partitioning to mineral surfaces is limited by the assumption that the solid reactant possesses a finite, time-invariant population of surface functional groups. This assumption has limited...

Solvent dynamics and electron transfer reactions

NASA Astrophysics Data System (ADS)

Rasaiah, Jayendran C.; Zhu, Jianjun

1994-02-01

Recent experimental and theoretical studies of the influence of solvent dynamics on electron transfer (ET) reactions are discussed. It is seen that the survival probabilities of the reactants and products can be obtained as the solution to an integral equation using experimental or simulation data on the solvation dynamics. The theory developed for ET between thermally equilibrated reactants in solution, in which the ligand vibrations were treated classically, is extended to include quantum effects on the inner-shell ligand vibration and electron transfer from a nonequilibrium initial state prepared, for example, by laser excitation. This leads to a slight modification of the integral equation which is easily solved on a personal computer to provide results that can be directly compared with experiment. Analytic approximations to the solutions of the integral equation, ranging from a single exponential to multiexponential time dependence of the survival probabilities are discussed. The rate constant for the single exponential decay of the reactants interpolates between the thermal equilibrium rate constant kie (that is independent of solvent dynamics) and a diffusion controlled rate constant kid (determined by solvent dynamics) and also between the wide (A=0) and narrow (A=1) window limits dominated by inner-sphere ligand vibration and outer-sphere solvent reorganization respectively. The explicit dependence of the integral equation solutions on solvation dynamics S(t), the free energy of reaction ΔG0, the total reorganization energy λ and its partitioning between ligand vibration λq and solvent polarization fluctuations λ0, and the nature of the initial state should be useful in the analysis and design of ET experiments in different solvents.

Potential and kinetic energetic analysis of phonon modes in varied molecular solids

NASA Astrophysics Data System (ADS)

Kraczek, Brent

2015-03-01

We calculate partitioned kinetic and potential energies of the phonon modes in molecular solids to illuminate the dynamical behavior of the constituent molecules. This enables analysis of the relationship between the characteristics of sets of phonon modes, molecular structure and chemical reactivity by partitioning the kinetic energy into the translational, rotational and vibrational motions of groups of atoms (including molecules), and the potential energy into the energy contained within interatomic interactions. We consider three solids of differing size and rigidity: naphthalene (C1 0 H6), nitromethane (CH3NO2)andα-HMX(C4H8N8O8). Naphthalene and nitromethane mostly act in the semi-rigid manner often expected in molecular solids. HMX exhibits behavior that is significantly less-rigid. While there are definite correlations between the kinetic and potential energetic analyses, there are also differences, particularly in the excitation of chemical bonds by low-frequency lattice modes. This suggests that in many cases computational and experimental methods dependent on atomic displacements may not identify phonon modes active in chemical reactivity.

Influence of panel fastening on the acoustic performance of light-weight building elements: Study by sound transmission and laser scanning vibrometry

NASA Astrophysics Data System (ADS)

Roozen, N. B.; Muellner, H.; Labelle, L.; Rychtáriková, M.; Glorieux, C.

2015-06-01

Structural details and workmanship can cause considerable differences in sound insulation properties of timber frame partitions. In this study, the influence of panel fastening is investigated experimentally by means of standardized sound reduction index measurements, supported by detailed scanning laser Doppler vibrometry. In particular the effect of the number of screws used to fasten the panels to the studs, and the tightness of the screws, is studied using seven different configurations of lightweight timber frame building elements. In the frequency range from 300 to 4000 Hz, differences in the weighted sound reduction index RW as large as 10 dB were measured, suggesting that the method of fastening can have a large impact on the acoustic performance of building elements. Using the measured vibrational responses of the element, its acoustic radiation efficiency was computed numerically by means of a Rayleigh integral. The increased radiation efficiency partly explains the reduced sound reduction index. Loosening the screws, or reducing the number of screws, lowers the radiation efficiency, and significantly increases the sound reduction index of the partition.

High-temperature asymptotics of supersymmetric partition functions

DOE PAGES

Ardehali, Arash Arabi

2016-07-05

We study the supersymmetric partition function of 4d supersymmetric gauge theories with a U(1) R-symmetry on Euclidean S 3 × S β 1, with S 3 the unit-radius squashed three-sphere, and β the circumference of the circle. For superconformal theories, this partition function coincides (up to a Casimir energy factor) with the 4d superconformal index. The partition function can be computed exactly using the supersymmetric localization of the gauge theory path-integral. It takes the form of an elliptic hypergeometric integral, which may be viewed as a matrix-integral over the moduli space of the holonomies of the gauge fields around Smore » β 1. At high temperatures (β → 0, corresponding to the hyperbolic limit of the elliptic hypergeometric integral) we obtain from the matrix-integral a quantum effective potential for the holonomies. The effective potential is proportional to the temperature. Therefore the high-temperature limit further localizes the matrix-integral to the locus of the minima of the potential. If the effective potential is positive semi-definite, the leading high-temperature asymptotics of the partition function is given by the formula of Di Pietro and Komargodski, and the subleading asymptotics is connected to the Coulomb branch dynamics on R 3 × S 1. In theories where the effective potential is not positive semi-definite, the Di Pietro-Komargodski formula needs to be modified. In particular, this modification occurs in the SU(2) theory of Intriligator-Seiberg-Shenker, and the SO(N) theory of Brodie-Cho-Intriligator, both believed to exhibit “misleading” anomaly matchings, and both believed to yield interacting superconformal field theories with c < a. Lastly, two new simple tests for dualities between 4d supersymmetric gauge theories emerge as byproducts of our analysis.« less

Characterizing left-right gait balance using footstep-induced structural vibrations

NASA Astrophysics Data System (ADS)

Fagert, Jonathon; Mirshekari, Mostafa; Pan, Shijia; Zhang, Pei; Noh, Hae Young

2017-04-01

In this paper, we introduce a method for estimating human left/right walking gait balance using footstep-induced structural vibrations. Understanding human gait balance is an integral component of assessing gait, neurological and musculoskeletal conditions, overall health status, and risk of falls. Existing techniques utilize pressure- sensing mats, wearable devices, and human observation-based assessment by healthcare providers. These existing methods are collectively limited in their operation and deployment; often requiring dense sensor deployment or direct user interaction. To address these limitations, we utilize footstep-induced structural vibration responses. Based on the physical insight that the vibration energy is a function of the force exerted by a footstep, we calculate the vibration signal energy due to a footstep and use it to estimate the footstep force. By comparing the footstep forces while walking, we determine balance. This approach enables non-intrusive gait balance assessment using sparsely deployed sensors. The primary research challenge is that the floor vibration signal energy is also significantly affected by the distance between the footstep location and the vibration sensor; this function is unclear in real-world scenarios and is a mixed function of wave propagation and structure-dependent properties. We overcome this challenge through footstep localization and incorporating structural factors into an analytical force-energy-distance function. This function is estimated through a nonlinear least squares regression analysis. We evaluate the performance of our method with a real-world deployment in a campus building. Our approach estimates footstep forces with a RMSE of 61.0N (8% of participant's body weight), representing a 1.54X improvement over the baseline.

Determining the vibrations between sensor and sample in SQUID microscopy

NASA Astrophysics Data System (ADS)

Schiessl, Daniel; Kirtley, John R.; Paulius, Lisa; Rosenberg, Aaron J.; Palmstrom, Johanna C.; Ullah, Rahim R.; Holland, Connor M.; Fung, Y.-K.-K.; Ketchen, Mark B.; Gibson, Gerald W.; Moler, Kathryn A.

2016-12-01

Vibrations can cause noise in scanning probe microscopies. Relative vibrations between the scanning sensor and the sample are important but can be more difficult to determine than absolute vibrations or vibrations relative to the laboratory. We measure the noise spectral density in a scanning SQUID microscope as a function of position near a localized source of magnetic field and show that we can determine the spectra of all three components of the relative sensor-sample vibrations. This method is a powerful tool for diagnosing vibrational noise in scanning microscopies.

Anharmonic effects in the quantum cluster equilibrium method

NASA Astrophysics Data System (ADS)

von Domaros, Michael; Perlt, Eva

2017-03-01

The well-established quantum cluster equilibrium (QCE) model provides a statistical thermodynamic framework to apply high-level ab initio calculations of finite cluster structures to macroscopic liquid phases using the partition function. So far, the harmonic approximation has been applied throughout the calculations. In this article, we apply an important correction in the evaluation of the one-particle partition function and account for anharmonicity. Therefore, we implemented an analytical approximation to the Morse partition function and the derivatives of its logarithm with respect to temperature, which are required for the evaluation of thermodynamic quantities. This anharmonic QCE approach has been applied to liquid hydrogen chloride and cluster distributions, and the molar volume, the volumetric thermal expansion coefficient, and the isobaric heat capacity have been calculated. An improved description for all properties is observed if anharmonic effects are considered.

AGT/ℤ2

NASA Astrophysics Data System (ADS)

Le Floch, Bruno; Turiaci, Gustavo J.

2017-12-01

We relate Liouville/Toda CFT correlators on Riemann surfaces with boundaries and cross-cap states to supersymmetric observables in four-dimensional N=2 gauge theories. Our construction naturally involves four-dimensional theories with fields defined on different ℤ2 quotients of the sphere (hemisphere and projective space) but nevertheless interacting with each other. The six-dimensional origin is a ℤ2 quotient of the setup giving rise to the usual AGT correspondence. To test the correspondence, we work out the ℝℙ4 partition function of four-dimensional N=2 theories by combining a 3d lens space and a 4d hemisphere partition functions. The same technique reproduces known ℝℙ2 partition functions in a form that lets us easily check two-dimensional Seiberg-like dualities on this nonorientable space. As a bonus we work out boundary and cross-cap wavefunctions in Toda CFT.

Polynomial solution of quantum Grassmann matrices

NASA Astrophysics Data System (ADS)

Tierz, Miguel

2017-05-01

We study a model of quantum mechanical fermions with matrix-like index structure (with indices N and L) and quartic interactions, recently introduced by Anninos and Silva. We compute the partition function exactly with q-deformed orthogonal polynomials (Stieltjes-Wigert polynomials), for different values of L and arbitrary N. From the explicit evaluation of the thermal partition function, the energy levels and degeneracies are determined. For a given L, the number of states of different energy is quadratic in N, which implies an exponential degeneracy of the energy levels. We also show that at high-temperature we have a Gaussian matrix model, which implies a symmetry that swaps N and L, together with a Wick rotation of the spectral parameter. In this limit, we also write the partition function, for generic L and N, in terms of a single generalized Hermite polynomial.

Tool-specific performance of vibration-reducing gloves for attenuating fingers-transmitted vibration

PubMed Central

Welcome, Daniel E.; Dong, Ren G.; Xu, Xueyan S.; Warren, Christopher; McDowell, Thomas W.

2016-01-01

BACKGROUND Fingers-transmitted vibration can cause vibration-induced white finger. The effectiveness of vibration-reducing (VR) gloves for reducing hand transmitted vibration to the fingers has not been sufficiently examined. OBJECTIVE The objective of this study is to examine tool-specific performance of VR gloves for reducing finger-transmitted vibrations in three orthogonal directions (3D) from powered hand tools. METHODS A transfer function method was used to estimate the tool-specific effectiveness of four typical VR gloves. The transfer functions of the VR glove fingers in three directions were either measured in this study or during a previous study using a 3D laser vibrometer. More than seventy vibration spectra of various tools or machines were used in the estimations. RESULTS When assessed based on frequency-weighted acceleration, the gloves provided little vibration reduction. In some cases, the gloves amplified the vibration by more than 10%, especially the neoprene glove. However, the neoprene glove did the best when the assessment was based on unweighted acceleration. The neoprene glove was able to reduce the vibration by 10% or more of the unweighted vibration for 27 out of the 79 tools. If the dominant vibration of a tool handle or workpiece was in the shear direction relative to the fingers, as observed in the operation of needle scalers, hammer chisels, and bucking bars, the gloves did not reduce the vibration but increased it. CONCLUSIONS This study confirmed that the effectiveness for reducing vibration varied with the gloves and the vibration reduction of each glove depended on tool, vibration direction to the fingers, and finger location. VR gloves, including certified anti-vibration gloves do not provide much vibration reduction when judged based on frequency-weighted acceleration. However, some of the VR gloves can provide more than 10% reduction of the unweighted vibration for some tools or workpieces. Tools and gloves can be matched for better effectiveness for protecting the fingers. PMID:27867313

Analysis of space vehicle structures using the transfer-function concept

NASA Technical Reports Server (NTRS)

Heer, E.; Trubert, M. R.

1969-01-01

Analysis of large complex systems is accomplished by dividing it into suitable subsystems and determining the individual dynamical and vibrational responses. Frequency transfer functions then determine the vibrational response of the whole system.

Computer program for calculating and fitting thermodynamic functions

NASA Technical Reports Server (NTRS)

Mcbride, Bonnie J.; Gordon, Sanford

1992-01-01

A computer program is described which (1) calculates thermodynamic functions (heat capacity, enthalpy, entropy, and free energy) for several optional forms of the partition function, (2) fits these functions to empirical equations by means of a least-squares fit, and (3) calculates, as a function of temperture, heats of formation and equilibrium constants. The program provides several methods for calculating ideal gas properties. For monatomic gases, three methods are given which differ in the technique used for truncating the partition function. For diatomic and polyatomic molecules, five methods are given which differ in the corrections to the rigid-rotator harmonic-oscillator approximation. A method for estimating thermodynamic functions for some species is also given.

High-Temperature Vibration Damper

NASA Technical Reports Server (NTRS)

Clarke, Alan; Litwin, Joel; Krauss, Harold

1987-01-01

Device for damping vibrations functions at temperatures up to 400 degrees F. Dampens vibrational torque loads as high as 1,000 lb-in. but compact enough to be part of helicopter rotor hub. Rotary damper absorbs energy from vibrating rod, dissipating it in turbulent motion of viscous hydraulic fluid forced by moving vanes through small orifices.

Evaluation of Hierarchical Clustering Algorithms for Document Datasets

DTIC Science & Technology

2002-06-03

link, complete-link, and group average ( UPGMA )) and a new set of merging criteria derived from the six partitional criterion functions. Overall, we...used the single-link, complete-link, and UPGMA schemes, as well as, the various partitional criterion functions described in Section 3.1. The single-link...other (complete-link approach). The UPGMA scheme [16] (also known as group average) overcomes these problems by measuring the similarity of two clusters

Seismic isolation device having charging function by a transducer

NASA Astrophysics Data System (ADS)

Yamaguchi, Takashi; Miura, Nanako; Takahashi, Masaki

2016-04-01

In late years, many base isolated structures are planned as the seismic design, because they suppress vibration response significantly against large earthquake. To achieve greater safety, semi-active or active vibration control system is installed in the structures as earthquake countermeasures. Semi-active and active vibration control systems are more effective than passive vibration control system to large earthquake in terms of vibration reduction. However semi-active and active vibration control system cannot operate as required when external power supply is cut off. To solve the problem of energy consumption, we propose a self-powered active seismic isolation floor which achieve active control system using regenerated vibration energy. This device doesn't require external energy to produce control force. The purpose of this study is to propose the seismic isolation device having charging function and to optimize the control system and passive elements such as spring coefficients and damping coefficients using genetic algorithm. As a result, optimized model shows better performance in terms of vibration reduction and electric power regeneration than the previous model. At the end of this paper, the experimental specimen of the proposed isolation device is shown.

A partition function-based weighting scheme in force field parameter development using ab initio calculation results in global configurational space.

PubMed

Wu, Yao; Dai, Xiaodong; Huang, Niu; Zhao, Lifeng

2013-06-05

In force field parameter development using ab initio potential energy surfaces (PES) as target data, an important but often neglected matter is the lack of a weighting scheme with optimal discrimination power to fit the target data. Here, we developed a novel partition function-based weighting scheme, which not only fits the target potential energies exponentially like the general Boltzmann weighting method, but also reduces the effect of fitting errors leading to overfitting. The van der Waals (vdW) parameters of benzene and propane were reparameterized by using the new weighting scheme to fit the high-level ab initio PESs probed by a water molecule in global configurational space. The molecular simulation results indicate that the newly derived parameters are capable of reproducing experimental properties in a broader range of temperatures, which supports the partition function-based weighting scheme. Our simulation results also suggest that structural properties are more sensitive to vdW parameters than partial atomic charge parameters in these systems although the electrostatic interactions are still important in energetic properties. As no prerequisite conditions are required, the partition function-based weighting method may be applied in developing any types of force field parameters. Copyright © 2013 Wiley Periodicals, Inc.

Statistical Systems with Z

NASA Astrophysics Data System (ADS)

William, Peter

In this dissertation several two dimensional statistical systems exhibiting discrete Z(n) symmetries are studied. For this purpose a newly developed algorithm to compute the partition function of these models exactly is utilized. The zeros of the partition function are examined in order to obtain information about the observable quantities at the critical point. This occurs in the form of critical exponents of the order parameters which characterize phenomena at the critical point. The correlation length exponent is found to agree very well with those computed from strong coupling expansions for the mass gap and with Monte Carlo results. In Feynman's path integral formalism the partition function of a statistical system can be related to the vacuum expectation value of the time ordered product of the observable quantities of the corresponding field theoretic model. Hence a generalization of ordinary scale invariance in the form of conformal invariance is focussed upon. This principle is very suitably applicable, in the case of two dimensional statistical models undergoing second order phase transitions at criticality. The conformal anomaly specifies the universality class to which these models belong. From an evaluation of the partition function, the free energy at criticality is computed, to determine the conformal anomaly of these models. The conformal anomaly for all the models considered here are in good agreement with the predicted values.

Theoretical relationship between vibration transmissibility and driving-point response functions of the human body.

PubMed

Dong, Ren G; Welcome, Daniel E; McDowell, Thomas W; Wu, John Z

2013-11-25

The relationship between the vibration transmissibility and driving-point response functions (DPRFs) of the human body is important for understanding vibration exposures of the system and for developing valid models. This study identified their theoretical relationship and demonstrated that the sum of the DPRFs can be expressed as a linear combination of the transmissibility functions of the individual mass elements distributed throughout the system. The relationship is verified using several human vibration models. This study also clarified the requirements for reliably quantifying transmissibility values used as references for calibrating the system models. As an example application, this study used the developed theory to perform a preliminary analysis of the method for calibrating models using both vibration transmissibility and DPRFs. The results of the analysis show that the combined method can theoretically result in a unique and valid solution of the model parameters, at least for linear systems. However, the validation of the method itself does not guarantee the validation of the calibrated model, because the validation of the calibration also depends on the model structure and the reliability and appropriate representation of the reference functions. The basic theory developed in this study is also applicable to the vibration analyses of other structures.

Vibrational analysis and quantum chemical calculations of 2,2‧-bipyridine Zinc(II) halide complexes

NASA Astrophysics Data System (ADS)

Ozel, Aysen E.; Kecel, Serda; Akyuz, Sevim

2007-05-01

In this study the molecular structure and vibrational spectra of Zn(2,2'-bipyridine)X 2 (X = Cl and Br) complexes were studied in their ground states by computational vibrational study and scaled quantum mechanical (SQM) analysis. The geometry optimization, vibrational wavenumber and intensity calculations of free and coordinated 2,2'-bipyridine were carried out with the Gaussian03 program package by using Hartree-Fock (HF) and Density Functional Theory (DFT) with B3LYP functional and 6-31G (d,p) basis set. The total energy distributions (TED) of the vibrational modes were calculated by using Scaled Quantum Mechanical (SQM) analysis. Fundamentals were characterised by their total energy distributions. Coordination sensitive modes of 2,2'-bipyridine were determined.

An experimental and theoretical study of molecular structure and vibrational spectra of 2-methylphenyl boronic acid by density functional theory calculations

NASA Astrophysics Data System (ADS)

Hiremath, Sudhir M.; Hiremath, C. S.; Khemalapure, S. S.; Patil, N. R.

2018-05-01

This paper reports the experimental and theoretical study on the structure and vibrations of 2-Methylphenyl boronic acid (2MPBA). The different spectroscopic techniques such as FT-IR (4000-400 cm-1) and FT-Raman (4000-50 cm-1) of the title molecule in the solid phase were recorded. The geometry of the molecule was fully optimized using density functional theory (DFT) (B3LYP) with 6-311++G(d, p) basis set calculations. The vibrational wavenumbers were also corrected with scale factor to take better results for the calculated data. Vibrational spectra were calculated and fundamental vibrations were assigned on the basis of the potential energy distribution (PED) of the vibrational modes obtained from VEDA 4 program. The calculated wavenumbers showed the best agreement with the experimental results. Whereas, it is observed that, the theoretical frequencies are more than the experimental one for O-H stretching vibration modes of the title molecule.

Recovering Intrinsic Fragmental Vibrations Using the Generalized Subsystem Vibrational Analysis.

PubMed

Tao, Yunwen; Tian, Chuan; Verma, Niraj; Zou, Wenli; Wang, Chao; Cremer, Dieter; Kraka, Elfi

2018-05-08

Normal vibrational modes are generally delocalized over the molecular system, which makes it difficult to assign certain vibrations to specific fragments or functional groups. We introduce a new approach, the Generalized Subsystem Vibrational Analysis (GSVA), to extract the intrinsic fragmental vibrations of any fragment/subsystem from the whole system via the evaluation of the corresponding effective Hessian matrix. The retention of the curvature information with regard to the potential energy surface for the effective Hessian matrix endows our approach with a concrete physical basis and enables the normal vibrational modes of different molecular systems to be legitimately comparable. Furthermore, the intrinsic fragmental vibrations act as a new link between the Konkoli-Cremer local vibrational modes and the normal vibrational modes.

The role of viscous fluid flow in cochlear partition transduction

NASA Astrophysics Data System (ADS)

Svobodny, Thomas

2002-11-01

Sound transduction occurs via the forcing of the basilar membrane by a wave set up in the cochlear chamber. At the threshold of hearing the amplitude of the vibrations is on the nanometer scale. Fluid flow in this chamber is at very low Reynolds number. The actual transduction occurs through the mechanism of stereocilia of hair cells. We will describe the three-dimensional distribution of energy and how fluid flow affects stereociliar deflection due to the influence of the dynamics of the endothelial fluid. This talk will emphasis the results of two-dimensional and three-dimensional simulations and will relate these to the analytical solutions previously reported.

Many-body formalism for fermions: The partition function

NASA Astrophysics Data System (ADS)

Watson, D. K.

2017-09-01

The partition function, a fundamental tenet in statistical thermodynamics, contains in principle all thermodynamic information about a system. It encapsulates both microscopic information through the quantum energy levels and statistical information from the partitioning of the particles among the available energy levels. For identical particles, this statistical accounting is complicated by the symmetry requirements of the allowed quantum states. In particular, for Fermi systems, the enforcement of the Pauli principle is typically a numerically demanding task, responsible for much of the cost of the calculations. The interplay of these three elements—the structure of the many-body spectrum, the statistical partitioning of the N particles among the available levels, and the enforcement of the Pauli principle—drives the behavior of mesoscopic and macroscopic Fermi systems. In this paper, we develop an approach for the determination of the partition function, a numerically difficult task, for systems of strongly interacting identical fermions and apply it to a model system of harmonically confined, harmonically interacting fermions. This approach uses a recently introduced many-body method that is an extension of the symmetry-invariant perturbation method (SPT) originally developed for bosons. It uses group theory and graphical techniques to avoid the heavy computational demands of conventional many-body methods which typically scale exponentially with the number of particles. The SPT application of the Pauli principle is trivial to implement since it is done "on paper" by imposing restrictions on the normal-mode quantum numbers at first order in the perturbation. The method is applied through first order and represents an extension of the SPT method to excited states. Our method of determining the partition function and various thermodynamic quantities is accurate and efficient and has the potential to yield interesting insight into the role played by the Pauli principle and the influence of large degeneracies on the emergence of the thermodynamic behavior of large-N systems.

Ride quality criteria. [transportation system interior and passenger response to environment

NASA Technical Reports Server (NTRS)

Stephens, D. G.

1977-01-01

Ride quality refers to the interior or passenger environment of a transportation system as well as the passenger response to the environment. Ride quality factors are illustrated with the aid of a diagram presenting inputs to vehicle, the vehicle transfer function, the ride environment, the passenger response function, and the passenger ride response. The reported investigation considers the ride environment as measured on a variety of air and surface vehicles, the passenger response to the environment as determined from laboratory and field surveys, and criteria/standards for vibration, noise, and combined stimuli. Attention is given to the vertical vibration characteristics in cruise for aircraft and automobile, the aircraft vibration levels for various operating regimes, comparative noise levels during cruise, the discomfort level for a 9 Hz sinusoidal vibration, equal discomfort contours for vertical vibration, subjective response to noise in a speech situation, and noise and vibration levels for constant discomfort contours.

Molecular vibrational trapping revisited: a case study with D2+

PubMed Central

Badankó, Péter; Halász, Gábor J.; Vibók, Ágnes

2016-01-01

The present theoretical study is concerned with the vibrational trapping or bond hardening, which is a well-known phenomenon predicted by a dressed state representation of small molecules like and in an intense laser field. This phenomenon is associated with a condition where the energy of the light induced, vibrational level coincides with one of the vibrational levels on the field-free potential curve, which at the same time maximizes the wave function overlap between these two levels. One-dimensional numerical simulations were performed to investigate this phenomenon in a more quantitative way than has been done previously by calculating the photodissociation probability of for a wide range of photon energy. The obtained results undoubtedly show that the nodal structure of the field-free vibrational wave functions plays a decisive role in the vibrational trapping, in addition to the current understanding of this phenomenon. PMID:27550642

Systematic analyses of vibration noise of a vibration isolation system for high-resolution scanning tunneling microscopes.

PubMed

Iwaya, Katsuya; Shimizu, Ryota; Hashizume, Tomihiro; Hitosugi, Taro

2011-08-01

We designed and constructed an effective vibration isolation system for stable scanning tunneling microscopy measurements using a separate foundation and two vibration isolation stages (i.e., a combination of passive and active vibration isolation dampers). Systematic analyses of vibration data along the horizontal and vertical directions are present, including the vibration transfer functions of each stage and the overall vibration isolation system. To demonstrate the performance of the system, tunneling current noise measurements are conducted with and without the vibration isolation. Combining passive and active vibration isolation dampers successfully removes most of the vibration noise in the tunneling current up to 100 Hz. These comprehensive vibration noise data, along with details of the entire system, can be used to establish a clear guideline for building an effective vibration isolation system for various scanning probe microscopes and electron microscopes.

Reconstruction of a piecewise constant conductivity on a polygonal partition via shape optimization in EIT

NASA Astrophysics Data System (ADS)

Beretta, Elena; Micheletti, Stefano; Perotto, Simona; Santacesaria, Matteo

2018-01-01

In this paper, we develop a shape optimization-based algorithm for the electrical impedance tomography (EIT) problem of determining a piecewise constant conductivity on a polygonal partition from boundary measurements. The key tool is to use a distributed shape derivative of a suitable cost functional with respect to movements of the partition. Numerical simulations showing the robustness and accuracy of the method are presented for simulated test cases in two dimensions.

Partition of some key regulating services in terrestrial ecosystems: Meta-analysis and review.

PubMed

Viglizzo, E F; Jobbágy, E G; Ricard, M F; Paruelo, J M

2016-08-15

Our knowledge about the functional foundations of ecosystem service (ES) provision is still limited and more research is needed to elucidate key functional mechanisms. Using a simplified eco-hydrological scheme, in this work we analyzed how land-use decisions modify the partition of some essential regulatory ES by altering basic relationships between biomass stocks and water flows. A comprehensive meta-analysis and review was conducted based on global, regional and local data from peer-reviewed publications. We analyzed five datasets comprising 1348 studies and 3948 records on precipitation (PPT), aboveground biomass (AGB), AGB change, evapotranspiration (ET), water yield (WY), WY change, runoff (R) and infiltration (I). The conceptual framework was focused on ES that are associated with the ecological functions (e.g., intermediate ES) of ET, WY, R and I. ES included soil protection, carbon sequestration, local climate regulation, water-flow regulation and water recharge. To address the problem of data normality, the analysis included both parametric and non-parametric regression analysis. Results demonstrate that PPT is a first-order biophysical factor that controls ES release at the broader scales. At decreasing scales, ES are partitioned as result of PPT interactions with other biophysical and anthropogenic factors. At intermediate scales, land-use change interacts with PPT modifying ES partition as it the case of afforestation in dry regions, where ET and climate regulation may be enhanced at the expense of R and water-flow regulation. At smaller scales, site-specific conditions such as topography interact with PPT and AGB displaying different ES partition formats. The probable implications of future land-use and climate change on some key ES production and partition are discussed. Copyright © 2016 Elsevier B.V. All rights reserved.

A Locally Optimal Algorithm for Estimating a Generating Partition from an Observed Time Series and Its Application to Anomaly Detection.

PubMed

Ghalyan, Najah F; Miller, David J; Ray, Asok

2018-06-12

Estimation of a generating partition is critical for symbolization of measurements from discrete-time dynamical systems, where a sequence of symbols from a (finite-cardinality) alphabet may uniquely specify the underlying time series. Such symbolization is useful for computing measures (e.g., Kolmogorov-Sinai entropy) to identify or characterize the (possibly unknown) dynamical system. It is also useful for time series classification and anomaly detection. The seminal work of Hirata, Judd, and Kilminster (2004) derives a novel objective function, akin to a clustering objective, that measures the discrepancy between a set of reconstruction values and the points from the time series. They cast estimation of a generating partition via the minimization of their objective function. Unfortunately, their proposed algorithm is nonconvergent, with no guarantee of finding even locally optimal solutions with respect to their objective. The difficulty is a heuristic-nearest neighbor symbol assignment step. Alternatively, we develop a novel, locally optimal algorithm for their objective. We apply iterative nearest-neighbor symbol assignments with guaranteed discrepancy descent, by which joint, locally optimal symbolization of the entire time series is achieved. While most previous approaches frame generating partition estimation as a state-space partitioning problem, we recognize that minimizing the Hirata et al. (2004) objective function does not induce an explicit partitioning of the state space, but rather the space consisting of the entire time series (effectively, clustering in a (countably) infinite-dimensional space). Our approach also amounts to a novel type of sliding block lossy source coding. Improvement, with respect to several measures, is demonstrated over popular methods for symbolizing chaotic maps. We also apply our approach to time-series anomaly detection, considering both chaotic maps and failure application in a polycrystalline alloy material.

Confinement and Mayer cluster expansions

NASA Astrophysics Data System (ADS)

Bourgine, Jean-Emile

2014-05-01

In this paper, we study a class of grand-canonical partition functions with a kernel depending on a small parameter ɛ. This class is directly relevant to Nekrasov partition functions of 𝒩 = 2 SUSY gauge theories on the 4d Ω-background, for which ɛ is identified with one of the equivariant deformation parameter. In the Nekrasov-Shatashvili limit ɛ→0, we show that the free energy is given by an on-shell effective action. The equations of motion take the form of a TBA equation. The free energy is identified with the Yang-Yang functional of the corresponding system of Bethe roots. We further study the associated canonical model that takes the form of a generalized matrix model. Confinement of the eigenvalues by the short-range potential is observed. In the limit where this confining potential becomes weak, the collective field theory formulation is recovered. Finally, we discuss the connection with the alternative expression of instanton partition functions as sums over Young tableaux.

BPS/CFT Correspondence III: Gauge Origami Partition Function and qq-Characters

NASA Astrophysics Data System (ADS)

Nekrasov, Nikita

2018-03-01

We study generalized gauge theories engineered by taking the low energy limit of the Dp branes wrapping {X × {T}^{p-3}}, with X a possibly singular surface in a Calabi-Yau fourfold Z. For toric Z and X the partition function can be computed by localization, making it a statistical mechanical model, called the gauge origami. The random variables are the ensembles of Young diagrams. The building block of the gauge origami is associated with a tetrahedron, whose edges are colored by vector spaces. We show the properly normalized partition function is an entire function of the Coulomb moduli, for generic values of the {Ω} -background parameters. The orbifold version of the theory defines the qq-character operators, with and without the surface defects. The analytic properties are the consequence of a relative compactness of the moduli spaces M({ěc n}, k) of crossed and spiked instantons, demonstrated in "BPS/CFT correspondence II: instantons at crossroads, moduli and compactness theorem".

Matrix quantum mechanics on S1 /Z2

NASA Astrophysics Data System (ADS)

Betzios, P.; Gürsoy, U.; Papadoulaki, O.

2018-03-01

We study Matrix Quantum Mechanics on the Euclidean time orbifold S1 /Z2. Upon Wick rotation to Lorentzian time and taking the double-scaling limit this theory provides a toy model for a big-bang/big crunch universe in two dimensional non-critical string theory where the orbifold fixed points become cosmological singularities. We derive the MQM partition function both in the canonical and grand canonical ensemble in two different formulations and demonstrate agreement between them. We pinpoint the contribution of twisted states in both of these formulations either in terms of bi-local operators acting at the end-points of time or branch-cuts on the complex plane. We calculate, in the matrix model, the contribution of the twisted states to the torus level partition function explicitly and show that it precisely matches the world-sheet result, providing a non-trivial test of the proposed duality. Finally we discuss some interesting features of the partition function and the possibility of realising it as a τ-function of an integrable hierarchy.

State-to-state, multi-collision, energy transfer in H-H2 gas ensembles.

PubMed

McCaffery, Anthony J; Marsh, Richard J

2013-12-21

We use our recently developed computational model of energy flow in gas ensembles to study translation-to-internal energy conversion in an ensemble consisting of H2(0; 0) in a bath of H atoms. This mixture is found in plasmas of industrial importance and also in interstellar clouds. The storage of energy of relative motion as rovibrational energy of H2 represents a potential mechanism for cooling translation. This may have relevance in astrophysical contexts such as the post-recombination epoch of the early universe when hydrogenic species dominated and cooling was a precondition for the formation of structured objects. We find that conversion of translational motion to H2 vibration and rotation is fast and, in our closed system, is complete within around 100 cycles of ensemble collisions. Large amounts of energy become stored as H2 vibration and a tentative mechanism for this unequal energy distribution is suggested. The "structured dis-equilibrium" we observe is found to persist through many collision cycles. In contrast to the rapidity of excitation, the relaxation of H2(6; 10) in H is very slow and not complete after 10(5) collision cycles. The quasi-equilibrium modal temperatures of translation, rotation, and vibration are found to scale linearly with collision energy but at different rates. This may be useful in estimating the partitioning of energy within a given H + H2 ensemble.

Short-time vibrational dynamics of metaphosphate glasses

NASA Astrophysics Data System (ADS)

Kalampounias, Angelos G.

2012-02-01

In this paper we present the picosecond vibrational dynamics of a series of binary metaphosphate glasses, namely Na2O-P2O5, MO-P2O5 (M=Ba, Sr, Ca, Mg) and Al2O3-3P2O5 by means of Raman spectroscopy. We studied the vibrational dephasing and vibrational frequency modulation by calculating time correlation functions of vibrational relaxation by fits in the frequency domain. The fitting method used enables one to model the real line profiles intermediate between Lorentzian and Gaussian by an analytical function, which has an analytical counterpart in the time domain. The symmetric stretching modes νs(PO2-) and νs(P-O-P) of the PO2- entity of PØ2O2- units and of P-O-P bridges in metaphosphate arrangements have been investigated by Raman spectroscopy and we used them as probes of the dynamics of these glasses. The vibrational time correlation functions of both modes studied are rather adequately interpreted within the assumption of exponential modulation function in the context of Kubo-Rothschield theory and indicate that the system experiences an intermediate dynamical regime that gets only slower with an increase in the ionic radius of the cation-modifier. We found that the vibrational correlation functions of all glasses studied comply with the Rothschild approach assuming that the environmental modulation is described by a stretched exponential decay. The evolution of the dispersion parameter α with increasing ionic radius of the cation indicates the deviation from the model simple liquid indicating the reduction of the coherence decay in the perturbation potential as a result of local short lived aggregates. The results are discussed in the framework of the current phenomenological status of the field.

Z/sub n/ Baxter model: symmetries and the Belavin parametrization

DOE Office of Scientific and Technical Information (OSTI.GOV)

Richey, M.P.; Tracy, C.A.

1986-02-01

The Z/sub n/ Baxter model is an exactly solvable lattice model in the special case of the Belavin parametrization. For this parametrization the authors calculate the partition function in an antiferromagnetic region and the order parameter in a ferromagnetic region. They find that the order parameter is expressible in terms of a modular function of level n which for n=2 is the Onsager-Yang-Baxter result. In addition they determine the symmetry group of the finite lattice partition function for the general Z/sub n/ Baxter model.

Active control of panel vibrations induced by boundary-layer flow

NASA Technical Reports Server (NTRS)

Chow, Pao-Liu

1991-01-01

Some problems in active control of panel vibration excited by a boundary layer flow over a flat plate are studied. In the first phase of the study, the optimal control problem of vibrating elastic panel induced by a fluid dynamical loading was studied. For a simply supported rectangular plate, the vibration control problem can be analyzed by a modal analysis. The control objective is to minimize the total cost functional, which is the sum of a vibrational energy and the control cost. By means of the modal expansion, the dynamical equation for the plate and the cost functional are reduced to a system of ordinary differential equations and the cost functions for the modes. For the linear elastic plate, the modes become uncoupled. The control of each modal amplitude reduces to the so-called linear regulator problem in control theory. Such problems can then be solved by the method of adjoint state. The optimality system of equations was solved numerically by a shooting method. The results are summarized.

A 3d-3d appetizer

DOE PAGES

Pei, Du; Ye, Ke

2016-11-02

Here, we test the 3d-3d correspondence for theories that are labeled by Lens spaces. We find a full agreement between the index of the 3d N=2 “Lens space theory” T [L(p, 1)] and the partition function of complex Chern-Simons theory on L(p, 1). In particular, for p = 1, we show how the familiar S 3 partition function of Chern-Simons theory arises from the index of a free theory. For large p, we find that the index of T[L(p, 1)] becomes a constant independent of p. In addition, we study T[L(p, 1)] on the squashed three-sphere S b 3. Thismore » enables us to see clearly, at the level of partition function, to what extent G C complex Chern-Simons theory can be thought of as two copies of Chern-Simons theory with compact gauge group G.« less

Multi-allelic haplotype model based on genetic partition for genomic prediction and variance component estimation using SNP markers.

PubMed

Da, Yang

2015-12-18

The amount of functional genomic information has been growing rapidly but remains largely unused in genomic selection. Genomic prediction and estimation using haplotypes in genome regions with functional elements such as all genes of the genome can be an approach to integrate functional and structural genomic information for genomic selection. Towards this goal, this article develops a new haplotype approach for genomic prediction and estimation. A multi-allelic haplotype model treating each haplotype as an 'allele' was developed for genomic prediction and estimation based on the partition of a multi-allelic genotypic value into additive and dominance values. Each additive value is expressed as a function of h - 1 additive effects, where h = number of alleles or haplotypes, and each dominance value is expressed as a function of h(h - 1)/2 dominance effects. For a sample of q individuals, the limit number of effects is 2q - 1 for additive effects and is the number of heterozygous genotypes for dominance effects. Additive values are factorized as a product between the additive model matrix and the h - 1 additive effects, and dominance values are factorized as a product between the dominance model matrix and the h(h - 1)/2 dominance effects. Genomic additive relationship matrix is defined as a function of the haplotype model matrix for additive effects, and genomic dominance relationship matrix is defined as a function of the haplotype model matrix for dominance effects. Based on these results, a mixed model implementation for genomic prediction and variance component estimation that jointly use haplotypes and single markers is established, including two computing strategies for genomic prediction and variance component estimation with identical results. The multi-allelic genetic partition fills a theoretical gap in genetic partition by providing general formulations for partitioning multi-allelic genotypic values and provides a haplotype method based on the quantitative genetics model towards the utilization of functional and structural genomic information for genomic prediction and estimation.

Pickin’ Up Good Vibrations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Smith, Jeremy C.

Although conformational change has long been recognized as critical to protein function, whether the same goes for equilibrium dynamical fluctuations has been the subject of myriad squabbles. There are also those who rigidly deny any dynamical effects, those who claim fluctuations drive functional conformational change, while those who claim to have snared exquisitely evolved function-channeling vibrations.

Pickin’ Up Good Vibrations

DOE PAGES

Smith, Jeremy C.

2017-03-14

Although conformational change has long been recognized as critical to protein function, whether the same goes for equilibrium dynamical fluctuations has been the subject of myriad squabbles. There are also those who rigidly deny any dynamical effects, those who claim fluctuations drive functional conformational change, while those who claim to have snared exquisitely evolved function-channeling vibrations.

The effects of visual control whole body vibration exercise on balance and gait function of stroke patients.

PubMed

Choi, Eon-Tak; Kim, Yong-Nam; Cho, Woon-Soo; Lee, Dong-Kyu

2016-11-01

[Purpose] This study aims to verify the effects of visual control whole body vibration exercise on balance and gait function of stroke patients. [Subjects and Methods] A total of 22 stroke patients were randomly assigned to two groups; 11 to the experimental group and 11 to the control group. Both groups received 30 minutes of Neuro-developmental treatment 5 times per week for 4 weeks. The experimental group additionally performed 10 minutes of visual control whole body vibration exercise 5 times per week during the 4 weeks. Balance was measured using the Functional Reach Test. Gait was measured using the Timed Up and Go Test. [Results] An in-group comparison in the experimental group showed significant differences in the Functional Reach Test and Timed Up and Go Test. In comparing the groups, the Functional Reach Test and Timed Up and Go Test of the experimental group were more significantly different compared to the control group. [Conclusion] These results suggest that visual control whole body vibration exercise has a positive effect on the balance and gait function of stroke patients.

Efficient O(N) integration for all-electron electronic structure calculation using numeric basis functions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Havu, V.; Fritz Haber Institute of the Max Planck Society, Berlin; Blum, V.

2009-12-01

We consider the problem of developing O(N) scaling grid-based operations needed in many central operations when performing electronic structure calculations with numeric atom-centered orbitals as basis functions. We outline the overall formulation of localized algorithms, and specifically the creation of localized grid batches. The choice of the grid partitioning scheme plays an important role in the performance and memory consumption of the grid-based operations. Three different top-down partitioning methods are investigated, and compared with formally more rigorous yet much more expensive bottom-up algorithms. We show that a conceptually simple top-down grid partitioning scheme achieves essentially the same efficiency as themore » more rigorous bottom-up approaches.« less

A Meinardus Theorem with Multiple Singularities

NASA Astrophysics Data System (ADS)

Granovsky, Boris L.; Stark, Dudley

2012-09-01

Meinardus proved a general theorem about the asymptotics of the number of weighted partitions, when the Dirichlet generating function for weights has a single pole on the positive real axis. Continuing (Granovsky et al., Adv. Appl. Math. 41:307-328, 2008), we derive asymptotics for the numbers of three basic types of decomposable combinatorial structures (or, equivalently, ideal gas models in statistical mechanics) of size n, when their Dirichlet generating functions have multiple simple poles on the positive real axis. Examples to which our theorem applies include ones related to vector partitions and quantum field theory. Our asymptotic formula for the number of weighted partitions disproves the belief accepted in the physics literature that the main term in the asymptotics is determined by the rightmost pole.

Non-Born-Oppenheimer calculations of the pure vibrational spectrum of HeH+.

PubMed

Pavanello, Michele; Bubin, Sergiy; Molski, Marcin; Adamowicz, Ludwik

2005-09-08

Very accurate calculations of the pure vibrational spectrum of the HeH(+) ion are reported. The method used does not assume the Born-Oppenheimer approximation, and the motion of both the electrons and the nuclei are treated on equal footing. In such an approach the vibrational motion cannot be decoupled from the motion of electrons, and thus the pure vibrational states are calculated as the states of the system with zero total angular momentum. The wave functions of the states are expanded in terms of explicitly correlated Gaussian basis functions multipled by even powers of the internuclear distance. The calculations yielded twelve bound states and corresponding eleven transition energies. Those are compared with the pure vibrational transition energies extracted from the experimental rovibrational spectrum.

Vibrational spectroscopic investigation of p-, m- and o-nitrobenzonitrile by using Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Sert, Y.; Ucun, F.

2013-08-01

In the present work, the theoretical vibrational spectra of p-, m- and o-nitrobenzonitrile molecules have been analyzed. The harmonic vibrational frequencies and geometric parameters (bond lengths and bond angles) of these molecules have been calculated using ab initio Hartree-Fock and density functional theory methods with 6-311++G(d,p) basis set by Gaussian 03 W, for the first time. Assignments of the vibrational frequencies have been performed by potential energy distribution by using VEDA 4 program. The optimized geometric parameters and harmonic vibrational frequencies have been compared with the corresponding experimental data and seen to be in a good agreement with each other. Also, the highest occupied molecular orbital and lowest unoccupied molecular orbital energies have been obtained.

Vibrational study and Natural Bond Orbital analysis of serotonin in monomer and dimer states by density functional theory

NASA Astrophysics Data System (ADS)

Borah, Mukunda Madhab; Devi, Th. Gomti

2018-06-01

The vibrational spectral analysis of Serotonin and its dimer were carried out using the Fourier Transform Infrared (FTIR) and Raman techniques. The equilibrium geometrical parameters, harmonic vibrational wavenumbers, Frontier orbitals, Mulliken atomic charges, Natural Bond orbitals, first order hyperpolarizability and some optimized energy parameters were computed by density functional theory with 6-31G(d,p) basis set. The detailed analysis of the vibrational spectra have been carried out by computing Potential Energy Distribution (PED, %) with the help of Vibrational Energy Distribution Analysis (VEDA) program. The second order delocalization energies E(2) confirms the occurrence of intramolecular Charge Transfer (ICT) within the molecule. The computed wavenumbers of Serotonin monomer and dimer were found in good agreement with the experimental Raman and IR values.

Maternal Vibration: An Important Cue for Embryo Hatching in a Subsocial Shield Bug

PubMed Central

Mukai, Hiromi; Hironaka, Mantaro; Tojo, Sumio; Nomakuchi, Shintaro

2014-01-01

Hatching care has been reported for many taxonomic groups, from invertebrates to vertebrates. The sophisticated care that occurs around hatching time is expected to have an adaptive function supporting the feeble young. However, details of the characteristics of the adaptive function of hatching care remain unclear. This study investigated the hatching care of the subsocial shield bug, Parastrachia japonensis (Heteroptera: Parastrachiidae) to verify its function. Results show that the P. japonensis mothers vibrated the egg mass intermittently while maintaining an egg-guarding posture. Then embryos started to emerge from their shells synchronously. Unlike such behaviors of closely related species, this vibrating behavior was faint, but lasted more than 6 h. To investigate the effect of this behavior on hatching synchrony and hatching success, we observed the hatching pattern and the hatching rate in control, mother-removed, and two artificial vibration groups. Control broods experienced continuous guarding from the mother. Intermittent artificial vibration broods were exposed to vibrations that matched the temporal pattern of maternal vibration produced by a motor. They showed synchronous hatching patterns and high hatching rates. However, for mother-removed broods, which were isolated from the mother, and when we provided continuous artificial vibration that did not match the temporal pattern of the maternal vibration, embryo hatching was not only asynchronous: some embryos failed to emerge from their shells. These results lead us to infer that hatching care in P. japonensis has two functions: hatching regulation and hatching assistance. Nevertheless, several points of observational and circumstantial evidence clearly contraindicate hatching assistance. A reduction in the hatching rate might result from dependence on maternal hatching care as a strong cue in P. japonensis. We conclude that the hatching care of P. japonensis regulates the hatching pattern and serves as an important cue to induce embryo hatching. PMID:24498224

Tetracyanoethylene oxide-functionalized graphene and graphite characterized by Raman and Auger spectroscopy

DOE PAGES

Frolova, Liliya V.; Magedov, Igor V.; Harper, Aaron; ...

2014-09-28

The tetracyanoethylene oxide (TCNEO) functionalization of chemical vapor deposition grown large area graphene and graphite was performed using reaction of TCNEO with carbon surface in chlorobenzene. The successful functionalization has been confirmed by Raman and Auger spectroscopy, and by numerical modeling of the structure and vibrational modes of TCNEO-functionalized graphene. Raman spectra of TCNEO-functionalized graphene and graphite show several groups of lines corresponding to vibrations of attached carbonyl ylide. Lastly, one of key signatures of TCNEO attachment is the high intensity Raman band at ~1450 cm ₋1, which represents the C-C=C in plane vibrations in functionalization-distorted graphene. We find Ramanmore » spectra indicate the existence of central (pristine) attachment of TCNEO to graphene surface.« less

Prevalence and characteristics of vibrator use among women who have sex with women.

PubMed

Schick, Vanessa; Herbenick, Debby; Rosenberger, Joshua G; Reece, Michael

2011-12-01

Research suggests that vibrator use may be more prevalent among lesbian/bisexual-identified women. However, previous research has been limited by small samples of lesbian- and bisexual-identified women and has not focused specifically on the characteristics of vibrator use between women. The present study was designed in order to develop a comprehensive understanding of women's use of vibrators with their female sexual partners and to understand the extent to which vibrator use is related to their sexual experiences. Data were collected via a cross-sectional web-based survey from 2,192 women living in the United States and the United Kingdom. All participants reported engaging in sexual behavior with only women in the previous year. Sociodemographic characteristics, vibrator use history, vibrator use perceptions, and the Female Sexual Function Index (FSFI). Over three-quarters of women in the sample reported a history of vibrator use during solo masturbation/with a female partner and over a quarter of the sample reported use in the previous month. Participants who were older, white, and in a long-term relationship were the most likely to use a vibrator with a female partner in the previous year. Vibrator use lifetime history was unrelated to all FSFI subscales with the exception of pain for lesbian and queer-identified women. In contrast to lifetime use, participants who used a vibrator with a female sexual partner in the previous month scored higher on several of the FSFI domains than women who reported no vibrator use or vibrator use only during solo masturbation in the past month. Vibrator use was common among this sample of women who have sex with women. Women who reported recent vibrator use with other women had higher mean sexual functioning scores than women who reported no vibrator use or vibrator use only during masturbation. Implications for health-care providers are discussed. © 2011 International Society for Sexual Medicine.

Understanding the molecular-level chemistry of water plasmas and the effects of surface modification and deposition on a selection of oxide substrates

NASA Astrophysics Data System (ADS)

Trevino, Kristina J.

2011-12-01

This dissertation first examines electrical discharges used to study wastewater samples for contaminant detection and abatement. Two different water samples contaminated with differing concentrations of either methanol (MeOH) or methyl tert-butyl ether (MTBE) were used to follow breakdown mechanisms. Emission from CO* was used to monitor the contaminant and for molecular breakdown confirmation through actinometric OES as it can only arise from the carbon-based contaminant in either system. Detection was achieved at concentrations as low as 0.01 ppm, and molecular decomposition was seen at a variety of plasma parameters. This dissertation also explores the vibrational (thetaV), rotational (thetaR) and translational (thetaT) temperatures for a range of diatomic species in different plasma systems. For the majority of the plasma species studied, thetaV are much higher than thetaR and thetaT. This suggests that more energy is partitioned into the vibrational degrees of freedom in our plasmas. The thetaR reported are significantly lower in all the plasma systems studied and this is a result of radical equilibration to the plasma gas temperature. thetaT values show two characteristics; (1) they are less than the thetaV and higher than the theta R and (2) show varying trends with plasma parameters. Radical energetics were examined through comparison of thetaR, thetaT, and thetaV, yielding significant insight on the partitioning of internal and kinetic energies in plasmas. Correlations between energy partitioning results and corresponding radical surface scattering coefficients obtained using our imaging of radicals interacting with surfaces (IRIS) technique are also presented. Another aspect of plasma process chemistry, namely surface modification via plasma treatment, was investigated through characterization of metal oxides (SiOxNy, nat-SiO2, and dep-SiO2) following their exposure to a range of plasma discharges. Here, emphasis was placed on the surface wettability, surface charge, and isoelectric point (IEP). The results demonstrate that 100% Ar, H2O, and NH3 plasma treatments cause changes in surface charge, wettability, and IEP values for all treated surfaces. Observed variations in these values depend primarily on the specific mechanism for surface functionalization with each plasma treatment. These results highlight the utility of IEP measurements for characterizing plasma treated surfaces and suggest the possibility that plasmas may provide a valuable means of controlling surface charge and wettability of metal oxides. The incorporation of functional groups on the surface of Zeolite X was also examined as an additional form of plasma surface modification. The intention of these studies was to (1) alter the surface functionality by simple plasmas treatments, as characterized by XPS data; (2) change the hydrophilic nature of the zeolite to be more hydrophobic with fluorocarbon plasmas; (3) gain total surface area functionality with our new rotating drum reactor; and (4) ensure that damage was not occurring to the zeolite structure, as evidenced by SEM images. Results showed the incorporation of different surface functionality was accomplished with all plasma systems studied (CF4, C2 F6, C3F8), the zeolite structure was not damaged by the plasma, and the potential for altering the entire surface area of these porous materials exists. The final portion of this dissertation addresses aspects of work designed to understand the adhesion behavior of amorphous carbon nitride (a-CN x) films deposited from a CH3CN and BrCN plasmas. In particular, films obtained from CH3CH plasmas stayed intact whereas BrCN plasmas produced films that delaminated upon their exposure to atmosphere. These results have been attributed to humidity, film stress, hydrocarbon species, and the Br content in the film. The major contributions to this work made here center on the chemical composition and binding environments of the deposited films as measured by XPS, which are shown to be critical in understanding the mechanical properties of a-CNx films. (Abstract shortened by UMI.)

Theoretical estimation of 13C-D clumped isotope effects in methyl of several organic compound

NASA Astrophysics Data System (ADS)

LIU, Q.; Yin, X.; Liu, Y.

2015-12-01

Recent developments in mass spectrometry and tunable infrared laser direct absorption spectroscopy make it possible to measure 13C-D clumped isotope effects of methane. These techniques can be further applied to determine 13C-D clumped isotope effects of methyl fragments, therefore need accurate equilirbium Δi values to calibrate experimental measurements. In this study, we calculate temperature depandences of 13C-D clumped isotope signatures in methyl of several organic compounds including ethane, propane, acetic acid, etc. Our calculation are performed at CCSD/6-311+G(3df,3pd) by using Gaussian 03 program with no scale treament. Our results show that the Δi values of 13C-D clumping in methyl fragments of different organic compounds yield similar signals (~5.5‰ at 25˚C, slightly lower than Δi value of 13C-D clumping in methane). For testing the calculated accuracy, theoretical treaments beyond the harmonic level by including several higher-order corrections to the Bigeleisen-Mayer equation are used. Contributions from higher-order corrections (e.g., AnZPE, AnEXC, VrZPE, VrEXC, QmCorr and CenDist) are estimated to repire the ignorings of the Bigeleisen-Mayer equation (the anharmonic effects of vibration, vibration-rotation coupling, quantum mechanics and centrifugal distortion for rotation, etc.) for the calculation of partition function ratios. The results show that the higher-order corrections contribute ~0.05‰ at 25˚C, which is similar to the contribution for calculating 13C-D clumped isotope signature of methane. By comparing our calculated frequencies to the measured ones, the uncertainty of our calculation of Δi values 13C-D clumping in methyl fragments is considered to be within ~0.05‰ at room temperature.

[Effects of Frankincense and Myrrh essential oil on transdermal absorption of ferulic acid in Chuanxiong].

PubMed

Guan, Yong-Mei; Tao, Ling; Zhu, Xiao-Fang; Zang, Zhen-Zhong; Jin, Chen; Chen, Li-Hua

2017-09-01

The aim of this paper was to explore the effects of Frankincense and Myrrh essential oil on transdermal absorption, and investigate the mechanism of permeation on the microstructure and molecular structure of stratum corneum. Through the determination of stratum corneum/medium partition coefficient of ferulicacid in Chuanxiong influenced by Frankincense and Myrrh essential oil, the effects of volatile oil of frankincense and Myrrh on the the microscopic and molecular structure of stratum corneum were explored by observation of skin stratum corneum structure under scanning electron microscopy, and investigation of frankincense and myrrh essential oil effects on the molecular structure of keratin and lipids in stratum corneum under Fourier transform infrared spectroscopy. The results showed that the oil could enhance the distribution of ferulic acid in the stratum corneum and medium, and to a certain extent damaged the imbricate structure of stratum corneum which was originally regularly, neatly, and closely arranged; some epidermal scales turned upward, with local peeling phenomenon. In addition, frankincense and myrrh essential oil caused the relative displacement of CH2 stretching vibration peak of stratum corneum lipids and amide stretching vibration peak of stratum corneum keratin, indicating that frankincense and myrrh essential oil may change the conformation of lipid and keratin in the stratum corneum, increase the bilayer liquidity of the stratum corneum lipid, and change the orderly and compact structure to increase the skin permeability and reduce the effect of barrier function. It can be concluded that Frankincense and Myrrh essential oil can promote the permeation effect by increasing the distribution of drugs in the stratum corneum and changing the structure of the stratum corneum. Copyright© by the Chinese Pharmaceutical Association.

Free vibration of functionally graded carbon nanotube reinforced composite cylindrical panels with general elastic supports

NASA Astrophysics Data System (ADS)

Xie, Fei; Tang, Jinyuan; Wang, Ailun; Shuai, Cijun; Wang, Qingshan

2018-05-01

In this paper, a unified solution for vibration analysis of the functionally graded carbon nanotube reinforced composite (FG-CNTRC) cylindrical panels with general elastic supports is carried out via using the Ritz method. The excellent accuracy and reliability of the present method are compared with the results of the classical boundary cases found in the literature. New results are given for vibration characteristics of FG-CNTRC cylindrical panels with various boundary conditions. The effects of the elastic restraint parameters, thickness, subtended angle and volume fraction of carbon nanotubes on the free vibration characteristic of the cylindrical panels are also reported.

Vibrational spectroscopy investigation using ab initio and density functional theory analysis on the structure of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide

NASA Astrophysics Data System (ADS)

Arslan, Hakan; Demircan, Aydın; Göktürk, Ersen

2008-01-01

The IR spectra of 5-chloro-10-oxa-3-thia-tricyclo[5.2.1.0 1,5]dec-8-ene-3,3-dioxide (COTDO) has been recorded in the region 4000-525 cm -1. The optimized molecular geometry, frequency and intensity of the vibrational bands of COTDO in the ground state has been calculated using the Hartree-Fock and density functional using Becke's three-parameter hybrid method with the Lee, Yang, and Parr correlation functional methods with 6-31G(d,p) and 6-311G(d,p) basis sets. The harmonic vibrational frequencies were calculated and the scaled values have been compared with experimental IR spectra. The calculated geometrical parameters and harmonic vibrations are predicted in a very good agreement with the experimental data. The theoretical vibrational spectra of the title compound were interpreted by means of potential energy distributions (PEDs) using VEDA 4 program. With the help of this modern technique we were able to complete the assignment of the vibrational spectra of the title compound.

Machine fault feature extraction based on intrinsic mode functions

NASA Astrophysics Data System (ADS)

Fan, Xianfeng; Zuo, Ming J.

2008-04-01

This work employs empirical mode decomposition (EMD) to decompose raw vibration signals into intrinsic mode functions (IMFs) that represent the oscillatory modes generated by the components that make up the mechanical systems generating the vibration signals. The motivation here is to develop vibration signal analysis programs that are self-adaptive and that can detect machine faults at the earliest onset of deterioration. The change in velocity of the amplitude of some IMFs over a particular unit time will increase when the vibration is stimulated by a component fault. Therefore, the amplitude acceleration energy in the intrinsic mode functions is proposed as an indicator of the impulsive features that are often associated with mechanical component faults. The periodicity of the amplitude acceleration energy for each IMF is extracted by spectrum analysis. A spectrum amplitude index is introduced as a method to select the optimal result. A comparison study of the method proposed here and some well-established techniques for detecting machinery faults is conducted through the analysis of both gear and bearing vibration signals. The results indicate that the proposed method has superior capability to extract machine fault features from vibration signals.

Nonequilibrium partitioning during rapid solidification of SiAs alloys

NASA Astrophysics Data System (ADS)

Kittl, J. A.; Aziz, M. J.; Brunco, D. P.; Thompson, M. O.

1995-02-01

The velocity dependence of the partition coefficient was measured for rapid solidification of polycrystalline Si-4.5 at% As and Si-9 at% As alloys induced by pulsed laser melting. The results constitute the first test of partitioning models both for the high velocity regime and for non-dilute alloys. The continuous growth model (CGM) of Aziz and Kaplan fits the data well, but with an unusually low diffusive speed of 0.46 m/s. The data show negligible dependence of partitioning on concentration, also consistent with the CGM. The predictions of the Hillert-Sundman model are inconsistent with partitioning results. Using the aperiodic stepwise growth model (ASGM) of Goldman and Aziz, an average over crystallographic orientations with parameters from independent single-crystal experiments is shown to be reasonably consistent with these polycrystalline partitioning results. The results, combined with others, indicate that the CGM without solute drag and its extension to lateral ledge motion, the ASGM, are the only models that fit the data for both solute partioning and kinetic undercooling interface response functions. No current solute drag models can match both partitioning and undercooling measurements.

Tissue Vibration Induces Carotid Artery Endothelial Dysfunction: A Mechanism Linking Snoring and Carotid Atherosclerosis?

PubMed Central

Cho, Jin-Gun; Witting, Paul K.; Verma, Manisha; Wu, Ben J.; Shanu, Anu; Kairaitis, Kristina; Amis, Terence C.; Wheatley, John R.

2011-01-01

Study Objectives: We have previously identified heavy snoring as an independent risk factor for carotid atherosclerosis. In order to explore the hypothesis that snoring-associated vibration of the carotid artery induces endothelial dysfunction (an established atherogenic precursor), we utilized an animal model to examine direct effects of peri-carotid tissue vibration on carotid artery endothelial function and structure. Design: In supine anesthetized, ventilated rabbits, the right carotid artery (RCA) was directly exposed to vibrations for 6 h (peak frequency 60 Hz, energy matched to that of induced snoring in rabbits). Similarly instrumented unvibrated rabbits served as controls. Features of OSA such as hypoxemia, large intra-pleural swings and blood pressure volatility were prevented. Carotid endothelial function was then examined: (1) biochemically by measurement of tissue cyclic guanosine monophosphate (cGMP) to acetylcholine (ACh) and sodium nitroprusside (SNP); and (2) functionally by monitoring vessel relaxation with acetylcholine in a myobath. Measurement and Results: Vessel cGMP after stimulation with ACh was reduced in vibrated RCA compared with unvibrated (control) arteries in a vibration energy dose-dependent manner. Vibrated RCA also showed decreased vasorelaxation to ACh compared with control arteries. Notably, after addition of SNP (nitric oxide donor), cGMP levels did not differ between vibrated and control arteries, thereby isolating vibration-induced dysfunction to the endothelium alone. This dysfunction occurred in the presence of a morphologically intact endothelium without increased apoptosis. Conclusions: Carotid arteries subjected to 6 h of continuous peri-carotid tissue vibration displayed endothelial dysfunction, suggesting a direct plausible mechanism linking heavy snoring to the development of carotid atherosclerosis. Citation: Cho JG; Witting PK; Verma M; Wu BJ; Shanu A; Kairaitis K; Amis TC; Wheatley JR. Tissue vibration induces carotid artery endothelial dysfunction: a mechanism linking snoring and carotid atherosclerosis?. SLEEP 2011;34(6):751-757. PMID:21629363

Feasibility of coded vibration in a vibro-ultrasound system for tissue elasticity measurement.

PubMed

Zhao, Jinxin; Wang, Yuanyuan; Yu, Jinhua; Li, Tianjie; Zheng, Yong-Ping

2016-07-01

The ability of various methods for elasticity measurement and imaging is hampered by the vibration amplitude on biological tissues. Based on the inference that coded excitation will improve the performance of the cross-correlation function of the tissue displacement waves, the idea of exerting encoded external vibration on tested samples for measuring its elasticity is proposed. It was implemented by integrating a programmable vibration generation function into a customized vibro-ultrasound system to generate Barker coded vibration for elasticity measurement. Experiments were conducted on silicone phantoms and porcine muscles. The results showed that coded excitation of the vibration enhanced the accuracy and robustness of the elasticity measurement especially in low signal-to-noise ratio scenarios. In the phantom study, the measured shear modulus values with coded vibration had an R(2 )= 0.993 linear correlation to that of referenced indentation, while for single-cycle pulse the R(2) decreased to 0.987. In porcine muscle study, the coded vibration also obtained a shear modulus value which is more accurate than the single-cycle pulse by 0.16 kPa and 0.33 kPa at two different depths. These results demonstrated the feasibility and potentiality of the coded vibration for enhancing the quality of elasticity measurement and imaging.

Quiet Spike(TradeMark) Build-up Ground Vibration Testing Approach

NASA Technical Reports Server (NTRS)

Spivey, Natalie D.; Herrera, Claudia Y.; Truax, Roger; Pak, Chan-gi; Freund, Donald

2007-01-01

Flight tests of Gulfstream Aerospace Corporation s Quiet Spike(TradeMark) hardware were recently completed on the NASA Dryden Flight Research Center F-15B airplane. NASA Dryden uses a modified F-15B airplane as a testbed aircraft to cost-effectively fly flight research experiments that are typically mounted underneath the F-15B airplane, along the fuselage centerline. For the Quiet Spike(TradeMark) experiment, however, instead of a centerline mounting, a relatively long forward-pointing boom was attached to the radar bulkhead of the F-15B airplane. The Quiet Spike(TradeMark) experiment is a stepping-stone to airframe structural morphing technologies designed to mitigate the sonic-boom strength of business jets over land. The Quiet Spike(TradeMark) boom is a concept in which an aircraft s noseboom would be extended prior to supersonic acceleration. This morphing effectively lengthens the aircraft, thus reducing the peak sonic-boom amplitude, but is also expected to partition the otherwise strong bow shock into a series of reduced-strength, noncoalescing shocklets. Prior to flying the Quiet Spike(TradeMark) experiment on the F-15B airplane several ground vibration tests were required to understand the Quiet Spike(TradeMark) modal characteristics and coupling effects with the F-15B airplane. However, due to the flight hardware availability and compressed schedule requirements, a "traditional" ground vibration test of the mated F-15B Quiet Spike(TradeMark) ready-for- flight configuration did not leave sufficient time available for the finite element model update and flutter analyses before flight testing. Therefore, a "nontraditional" ground vibration testing approach was taken. This paper provides an overview of each phase of the "nontraditional" ground vibration testing completed for the Quiet Spike(TradeMark) project which includes the test setup details, instrumentation layout, and modal results obtained in support of the structural dynamic modeling and flutter analyses.

Vibrations in a moving flexible robot arm

NASA Technical Reports Server (NTRS)

Wang, P. K. C.; Wei, Jin-Duo

1987-01-01

The vibration in a flexible robot arm modeled by a moving slender prismatic beam is considered. It is found that the extending and contracting motions have destabilizing and stabilizing effects on the vibratory motions, respectively. The vibration analysis is based on a Galerkin approximation with time-dependent basis functions. Typical numerical results are presented to illustrate the qualitative features of vibrations.

Collisional quenching dynamics and reactivity of highly vibrationally excited molecules

NASA Astrophysics Data System (ADS)

Liu, Qingnan

Highly excited molecules are of great importance in many areas of chemistry including photochemistry. The dynamics of highly excited molecules are affected by the intermolecular and intramolecular energy flow between many different kinds of motions. This thesis reports investigations of the collisional quenching and reactivity of highly excited molecules aimed at understanding the dynamics of highly excited molecules. There are several important questions that are addressed. How do molecules behave in collisions with a bath gas? How do the energy distributions evolve in time? How is the energy partitioned for both the donor and bath molecules after collisions? How do molecule structure, molecule state density and intermolecular potential play the role during collisional energy transfer? To answer these questions, collisional quenching dynamics and reactivity of highly vibrationally excited azabenzene molecules have been studied using high resolution transient IR absorption spectroscopy. The first study shows that the alkylated pyridine molecules that have been excited with Evib˜38,800 cm-1 impart less rotational and translational energy to CO2 than pyridine does. Comparison between the alkylated donors shows that the strong collisions are reduced for donors with longer alkyl chains by lowering the average energy per mode but longer alkyl chain have increased flexibility and higher state densities that enhance energy loss via strong collisions. In the second study, the role of hydrogen bonding interactions is explored in collision of vibrationally excited pyridines with H2O. Substantial difference in the rotational energy of H 2O is correlated with the structure of the global energy minimum. A torque-inducing mechanism is proposed that involves directed movement of H 2O between sigma and pi-hydrogen bonding interactions with the pyridine donors. In the third study the dynamics of strong and weak collisions for highly vibrationally excited methylated pyridine molecules with HOD are reported. Lower limits to the overall collision rate are directly determined from experimental measurements and compared to Lennard-Jones models which underestimate the collision rate for highly vibrationally excited azabenzenes with HOD. The fourth study explores reactive collisions of highly vibrationally excited pyridine molecules. D-atom abstraction reactions of highly vibrationally excited pyridine-d5 molecules and chlorine radical show a rate enhancement of ˜90 relative to the reaction of room temperature pyridine-d5 with chlorine radical. A single quantum of C-D stretching vibration is observed to be used for the vibrational driven reaction. Reactions of 2-picoline-d3 with chlorine radical do not show a similar enhancement. For this case, the fast rotation of --CD3 group in highly vibrationally excited 2-picoline-d3 inhibits the D-atom abstraction.

Highly Resolved Studies of Vacuum Ultraviolet Photoionization Dynamics

NASA Astrophysics Data System (ADS)

Kakar, Sandeep

We use measurements of dispersed fluorescence from electronically excited photoions to study fundamental aspects of intramolecular dynamics. Our experimental innovations make it possible to obtain highly resolved photoionization data that offer qualitative insights into molecular scattering. In particular, we obtain vibrationally resolved data to probe coupling between the electronic and nuclear degrees of freedom by studying the distribution of vibrational energy among photoions. Vibrationally resolved branching ratios are measured over a broad spectral range of excitation energy and their non-Franck-Condon behavior is used as a tool to investigate two diverse aspects of shape resonant photoionization. First, vibrational branching ratios are obtained for the SiF_4 5a _1^{-1} and CS_2 5sigma_{rm u} ^{-1} photoionization channels to help elucidate the microscopic aspects of shape resonant wavefunction for polyatomic molecules. It is shown that in such molecules the shape resonant wavefunction is not necessarily attributable to a specific bond in the molecule. Second, the multichannel aspect of shape resonant photoionization dynamics, reflected in continuum channel coupling, is investigated by obtaining vibrational branching ratios for the 2 sigma_{rm u}^{ -1} and 4sigma^{ -1} photoionization of the isoelectronic molecules N_2 and CO, respectively. These data indicate that effects of continuum coupling may be widespread. We also present the first set of rotationally resolved data over a wide energy range for the 2 sigma_{rm u}^{ -1} photoionization of N_2. These data probe the partitioning of the angular momentum between the photoelectron and photoion, and highlight the multicenter nature of the molecular potential. These case studies illustrate the utility of dispersed fluorescence measurements as a complement to photoelectron spectroscopy for obtaining highly resolved data for molecular photoionization. These measurements makes it possible to probe intrinsically molecular aspects, such as the vibration and rotation, of photoionization dynamics over an extended spectral range when used in conjunction with synchrotron radiation as the exciting source. Furthermore, the high resolution made possible by this technique provides high selectivity for accessing weaker ionization channels which are the ones strongly affected by resonant activity, and the present study repeatedly stresses the importance of this capability in discovering and deciphering new trends in resonant molecular ionization dynamics.

Electronic damping of anharmonic adsorbate vibrations at metallic surfaces

NASA Astrophysics Data System (ADS)

Tremblay, Jean Christophe; Monturet, Serge; Saalfrank, Peter

2010-03-01

The nonadiabatic coupling of an adsorbate close to a metallic surface leads to electronic damping of adsorbate vibrations and line broadening in vibrational spectroscopy. Here, a perturbative treatment of the electronic contribution to the lifetime broadening serves as a building block for a new approach, in which anharmonic vibrational transition rates are calculated from a position-dependent coupling function. Different models for the coupling function will be tested, all related to embedding theory. The first two are models based on a scattering approach with (i) a jellium-type and (ii) a density functional theory based embedding density, respectively. In a third variant a further refined model is used for the embedding density, and a semiempirical approach is taken in which a scaling factor is chosen to match harmonic, single-site, first-principles transition rates, obtained from periodic density functional theory. For the example of hydrogen atoms on (adsorption) and below (subsurface absorption) a Pd(111) surface, lifetimes of and transition rates between vibrational levels are computed. The transition rates emerging from different models serve as input for the selective subsurface adsorption of hydrogen in palladium starting from an adsorption site, by using sequences of infrared laser pulses in a laser distillation scheme.

Correspondence between spanning trees and the Ising model on a square lattice

NASA Astrophysics Data System (ADS)

Viswanathan, G. M.

2017-06-01

An important problem in statistical physics concerns the fascinating connections between partition functions of lattice models studied in equilibrium statistical mechanics on the one hand and graph theoretical enumeration problems on the other hand. We investigate the nature of the relationship between the number of spanning trees and the partition function of the Ising model on the square lattice. The spanning tree generating function T (z ) gives the spanning tree constant when evaluated at z =1 , while giving the lattice green function when differentiated. It is known that for the infinite square lattice the partition function Z (K ) of the Ising model evaluated at the critical temperature K =Kc is related to T (1 ) . Here we show that this idea in fact generalizes to all real temperatures. We prove that [Z(K ) s e c h 2 K ] 2=k exp[T (k )] , where k =2 tanh(2 K )s e c h (2 K ) . The identical Mahler measure connects the two seemingly disparate quantities T (z ) and Z (K ) . In turn, the Mahler measure is determined by the random walk structure function. Finally, we show that the the above correspondence does not generalize in a straightforward manner to nonplanar lattices.

A new Morse-oscillator based Hamiltonian for H 3+: Calculation of line strengths

NASA Astrophysics Data System (ADS)

Jensen, Per; Špirko, V.

1986-07-01

In two recent publications [V. Špirko, P. Jensen, P. R. Bunker, and A. Čejchan, J. Mol. Spectrosc.112, 183-202 (1985); P. Jensen, V. Špirko, and P. R. Bunker, J. Mol. Spectrosc.115, 269-293 (1986)], we have described the development of Morse oscillator adapted rotation-vibration Hamiltonians for equilateral triangular X3 and Y2X molecules, and we have used these Hamiltonians to calculate the rotation-vibration energies for H 3+ and its X3+ and Y2X+ isotopes from ab initio potential energy functions. The present paper presents a method for calculating rotation-vibration line strengths of H 3+ and its isotopes using an ab initio dipole moment function [G. D. Carney and R. N. Porter, J. Chem. Phys.60, 4251-4264 (1974)] together with the energies and wave-functions obtained by diagonalization of the Morse oscillator adapted Hamiltonians. We use this method for calculating the vibrational transition moments involving the lowest vibrational states of H 3+, D 3+, H 2D +, and D 2H +. Further, we calculate the line strengths of the low- J transitions in the rotational spectra of H 3+ in the vibrational ground state and in the ν1 and ν2 states. We hope that the calculations presented will facilitate the search for further rotation-vibration transitions of H 3+ and its isotopes.

Change in resonance parameters of a linear molecule as it bends: Evidence in electron-impact vibrational transitions of hot COS and CO2 molecules*

NASA Astrophysics Data System (ADS)

Hoshino, Masamitsu; Ishijima, Yohei; Kato, Hidetoshi; Mogi, Daisuke; Takahashi, Yoshinao; Fukae, Katsuya; Limão-Vieira, Paulo; Tanaka, Hiroshi; Shimamura, Isao

2016-04-01

Inelastic and superelastic electron-impact vibrational excitation functions of hot carbonyl sulphide COS (and hot CO2) are measured for electron energies from 0.5 to 3.0 eV (1.5 to 6.0 eV) and at a scattering angle of 90°. Based on the vibrational populations and the principle of detailed balance, these excitation functions are decomposed into contributions from state-to-state vibrational transitions involving up to the second bending overtone (030) in the electronically ground state. Both the 2Π resonance for COS around 1.2 eV and the 2Πu resonance for CO2 around 3.8 eV are shifted to lower energies as the initial vibrational state is excited in the bending mode. The width of the resonance hump for COS changes only little as the molecule bends, whereas that of the overall boomerang resonance for CO2 becomes narrower. The angular distribution of the electrons resonantly scattered by hot COS and hot CO2 is also measured. The different shapes depending on the vibrational transitions and gas temperatures are discussed in terms of the symmetry of the vibrational wave functions. Contribution to the Topical Issue "Advances in Positron and Electron Scattering", edited by Paulo Limao-Vieira, Gustavo Garcia, E. Krishnakumar, James Sullivan, Hajime Tanuma and Zoran Petrovic.

Short-time microscopic dynamics of aqueous methanol solutions

NASA Astrophysics Data System (ADS)

Kalampounias, A. G.; Tsilomelekis, G.; Boghosian, S.

2012-12-01

In this paper we present the picosecond vibrational dynamics of a series of methanol aqueous solutions over a wide concentration range from dense to dilute solutions. We studied the vibrational dephasing and vibrational frequency modulation by calculating the time correlation functions of vibrational relaxation by fits in the frequency domain. This method is applied to aqueous methanol solutions xMeOH-(1 - x)H2O, where x = 0, 0.2, 0.4, 0.6, 0.8 and 1. The important finding is that the vibrational dynamics of the system become slower with increasing methanol concentration. The removal of many-body effects by having the molecules in less-crowded environments seems to be the key factor. The interpretation of the vibrational correlation function in the context of Kubo theory, which is based on the assumption that the environmental modulation arises from a single relaxation process and applied to simple liquids, is inadequate for all solutions studied. We found that the vibrational correlation functions of the solutions over the whole concentration range comply with the Rothschild approach, assuming that the environmental modulation is described by a stretched exponential decay. The evolution of the dispersion parameter α with dilution indicates the deviation of the solutions from the model simple liquid and the results are discussed in the framework of the current phenomenological status of the field.

Finite frequency current noise in the Holstein model

NASA Astrophysics Data System (ADS)

Stadler, P.; Rastelli, G.; Belzig, W.

2018-05-01

We investigate the effects of local vibrational excitations in the nonsymmetrized current noise S (ω ) of a nanojunction. For this purpose, we analyze a simple model—the Holstein model—in which the junction is described by a single electronic level that is coupled to two metallic leads and to a single vibrational mode. Using the Keldysh Green's function technique, we calculate the nonsymmetrized current noise to the leading order in the charge-vibration interaction. For the noise associated to the latter, we identify distinct terms corresponding to the mean-field noise and the vertex correction. The mean-field result can be further divided into an elastic correction to the noise and in an inelastic correction, the second one being related to energy exchange with the vibration. To illustrate the general behavior of the noise induced by the charge-vibration interaction, we consider two limit cases. In the first case, we assume a strong coupling of the dot to the leads with an energy-independent transmission, whereas in the second case we assume a weak tunneling coupling between the dot and the leads such that the transport occurs through a sharp resonant level. We find that the noise associated to the vibration-charge interaction shows a complex pattern as a function of the frequency ω and of the transmission function or of the dot's energy level. Several transitions from enhancement to suppression of the noise occurs in different regions, which are determined, in particular, by the vibrational frequency. Remarkably, in the regime of an energy-independent transmission, the zero-order elastic noise vanishes at perfect transmission and at positive frequency, whereas the noise related to the charge-vibration interaction remains finite, enabling the analysis of the pure vibrational-induced current noise.

Cumulative Brain Injury from Motor Vehicle-Induced Whole-Body Vibration and Prevention by Human Apolipoprotein A-I Molecule Mimetic (4F) Peptide (an Apo A-I Mimetic)

PubMed Central

Yan, Ji-Geng; Zhang, Lin-ling; Agresti, Michael; Yan, Yuhui; LoGiudice, John; Sanger, James R.; Matloub, Hani S.; Pritchard, Kirkwood A.; Jaradeh, Safwan S.; Havlik, Robert

2017-01-01

Background Insidious cumulative brain injury from motor vehicle-induced whole-body vibration (MV-WBV) has not yet been studied. The objective of the present study is to validate whether whole-body vibration for long periods causes cumulative brain injury and impairment of the cerebral function. We also explored a preventive method for MV-WBV injury. Methods A study simulating whole-body vibration was conducted in 72 male Sprague-Dawley rats divided into 9 groups (N = 8): (1) 2-week normal control; (2) 2-week sham control (in the tube without vibration); (3) 2-week vibration (exposed to whole-body vibration at 30 Hz and .5 G acceleration for 4 hours/day, 5 days/week for 2 weeks; vibration parameters in the present study are similar to the most common driving conditions); (4) 4-week sham control; (5) 4-week vibration; (6) 4-week vibration with human apolipoprotein A-I molecule mimetic (4F)-preconditioning; (7) 8-week sham control; (8) 8-week vibration; and (9) 8-week 4F-preconditioning group. All the rats were evaluated by behavioral, physiological, and histological studies of the brain. Results Brain injury from vibration is a cumulative process starting with cerebral vasoconstriction, squeezing of the endothelial cells, increased free radicals, decreased nitric oxide, insufficient blood supply to the brain, and repeated reperfusion injury to brain neurons. In the 8-week vibration group, which indicated chronic brain edema, shrunken neuron numbers increased and whole neurons atrophied, which strongly correlated with neural functional impairment. There was no prominent brain neuronal injury in the 4F groups. Conclusions The present study demonstrated cumulative brain injury from MV-WBV and validated the preventive effects of 4F preconditioning. PMID:26433438

Synchrotron Micro-XANES Measurements of Vanadium Oxidation State in Glasses as a Function of Oxygen Fugacity: Experimental Calibration of Data Relevant to Partition Coefficient Determination

NASA Technical Reports Server (NTRS)

Delaney, J. S.; Sutton, S. R.; Newville, M.; Jones, J. H.; Hanson, B.; Dyar, M. D.; Schreiber, H.

2000-01-01

Oxidation state microanalyses for V in glass have been made by calibrating XANES spectral features with optical spectroscopic measurements. The oxidation state change with fugacity of O2 will strongly influence partitioning results.

Simulation of IR and Raman spectra of p-hydroxyanisole and p-nitroanisole based on scaled DFT force fields and their vibrational assignments.

PubMed

Krishnakumar, V; Prabavathi, N

2009-09-15

This work deals with the vibrational spectroscopy of p-hydroxyanisole (PHA) and p-nitroanisole (PNA) by means of quantum chemical calculations. The mid and far FT-IR and FT-Raman spectra were recorded in the condensed state. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) with the standard B3LYP/6-31G* method and basis set combination and were scaled using various scale factors which yield a good agreement between observed and calculated frequencies. The vibrational spectra were interpreted with the aid of normal coordinate analysis based on scaled density functional force field. The results of the calculations were applied to simulate infrared and Raman spectra of the title compounds, which showed excellent agreement with the observed spectra.

Ab Initio Prediction of Adsorption Isotherms for Small Molecules in Metal-Organic Frameworks.

PubMed

Kundu, Arpan; Piccini, GiovanniMaria; Sillar, Kaido; Sauer, Joachim

2016-10-26

For CO and N 2 on Mg 2+ sites of the metal-organic framework CPO-27-Mg (Mg-MOF-74), ab initio calculations of Gibbs free energies of adsorption have been performed. Combined with the Bragg-Williams/Langmuir model and taking into account the experimental site availability (76.5%), we obtained adsorption isotherms in close agreement with those in experiment. The remaining deviations in the Gibbs free energy (about 1 kJ/mol) are significantly smaller than the "chemical accuracy" limit of about 4 kJ/mol. The presented approach uses (i) a DFT dispersion method (PBE+D2) to optimize the structure and to calculate anharmonic frequencies for vibrational partition functions and (ii) a "hybrid MP2:(PBE+D2)+ΔCCSD(T)" method to determine electronic energies. With the achieved accuracy (estimated uncertainty ±1.4 kJ/mol), the ab initio energies become useful benchmarks for assessing different DFT + dispersion methods (PBE+D2, B3LYP+D*, and vdW-D2), whereas the ab initio heats, entropies, and Gibbs free energies of adsorption are used to assess the reliability of experimental values derived from fitting isotherms or from variable-temperature IR studies.

Infrared CO line for the X 1 Sigma(+) state

NASA Technical Reports Server (NTRS)

Goorvitch, D.

1994-01-01

A complete line list with improved accuracy for all the rotation-vibration transitions of the fundamental, first, and second overtone bands up to v = 20 and J = 149 of the gradual state X 1 Sigma(+) of the seven CO isotopes -- (12)C(16)O, (13)C(16)O, (12)C(17)O, (12)C(18)O, (13)C(18)O, (14)C(16)O, and (13)c(17)O -- is made available to the astronomical community. A line list of the pure rotational transitions up to v = 5 and J = 60 is also made available for these seven isotopes. This line list contains the transition frequency, the lower state energy, the Einstein A-value, the g f-value, the transition strength at 3000 K or 1000 K for the pure rotational transitions, the expectation value of the effective dipole moment operator, and the quantum numbers of each transition. Individual partition functions are reported in the temperature range of 500 to 10,000 K. This line list is available as four text files from the author using an anonymous file transfer protocol (ftp) transfer and in computer-readable form in the AAS CD-ROM Series, Vol. 3.

Operation Manual for the Intensity Based Interrogation of Fibre Bragg Grating Arrays on Vibrating Structures

DTIC Science & Technology

2011-01-01

based demodulation approach for the measurement of strains, induced by structural vibrations, using Fiber Bragg Gratings ( FBG ). This companion...provide the Frequency Response Functions from a series of FBG arrays attached to a vibrating structure. RELEASE LIMITATION Approved for... FBG arrays attached to a vibrating structure. Both this technical note and its companion technical report are formal contributions to an

Ab Initio Vibrational Levels For HO2 and Vibrational Splittings for Hydrogen Atom Transfer

NASA Technical Reports Server (NTRS)

Barclay, V. J.; Dateo, Christopher E.; Hamilton, I. P.; Arnold, James O. (Technical Monitor)

1994-01-01

We calculate vibrational levels and wave functions for HO2 using the recently reported ab initio potential energy surface of Walch and Duchovic. There is intramolecular hydrogen atom transfer when the hydrogen atom tunnels through a T-shaped saddle point separating two equivalent equilibrium geometries, and correspondingly, the energy levels are split. We focus on vibrational levels and wave functions with significant splitting. The first three vibrational levels with splitting greater than 2/cm are (15 0), (0 7 1) and (0 8 0) where V(sub 2) is the O-O-H bend quantum number. We discuss the dynamics of hydrogen atom transfer; in particular, the O-O distances at which hydrogen atom transfer is most probable for these vibrational levels. The material of the proposed presentation was reviewed and the technical content will not reveal any information not already in the public domain and will not give any foreign industry or government a competitive advantage.

Determination of partition coefficients using 1 H NMR spectroscopy and time domain complete reduction to amplitude-frequency table (CRAFT) analysis.

PubMed

Soulsby, David; Chica, Jeryl A M

2017-08-01

We have developed a simple, direct and novel method for the determination of partition coefficients and partitioning behavior using 1 H NMR spectroscopy combined with time domain complete reduction to amplitude-frequency tables (CRAFT). After partitioning into water and 1-octanol using standard methods, aliquots from each layer are directly analyzed using either proton or selective excitation NMR experiments. Signal amplitudes for each compound from each layer are then extracted directly from the time domain data in an automated fashion and analyzed using the CRAFT software. From these amplitudes, log P and log D 7.4 values can be calculated directly. Phase, baseline and internal standard issues, which can be problematic when Fourier transformed data are used, are unimportant when using time domain data. Furthermore, analytes can contain impurities because only a single resonance is examined and need not be UV active. Using this approach, we examined a variety of pharmaceutically relevant compounds and determined partition coefficients that are in excellent agreement with literature values. To demonstrate the utility of this approach, we also examined salicylic acid in more detail demonstrating an aggregation effect as a function of sample loading and partition coefficient behavior as a function of pH value. This method provides a valuable addition to the medicinal chemist toolbox for determining these important constants. Copyright © 2017 John Wiley & Sons, Ltd. Copyright © 2017 John Wiley & Sons, Ltd.

Two-mode elliptical-core weighted fiber sensors for vibration analysis

NASA Technical Reports Server (NTRS)

Vengsarkar, Ashish M.; Murphy, Kent A.; Fogg, Brian R.; Miller, William V.; Greene, Jonathan A.; Claus, Richard O.

1992-01-01

Two-mode, elliptical-core optical fibers are demonstrated in weighted, distributed and selective vibration-mode-filtering applications. We show how appropriate placement of optical fibers on a vibrating structure can lead to vibration mode filtering. Selective vibration-mode suppression on the order of 10 dB has been obtained using tapered two-mode, circular-core fibers with tapering functions that match the second derivatives of the modes of vibration to be enhanced. We also demonstrate the use of chirped, two-mode gratings in fibers as spatial modal sensors that are equivalents of shaped piezoelectric sensors.

Dynamics of active sites in biological macromolecules using a Green-function approach: An application to heme vibrational dynamics in myoglobin

NASA Astrophysics Data System (ADS)

Rai, Brajesh; Prohofsky, Earl

2003-03-01

Dynamics of functionally active regions of biological macromolecules can be studied using a Green-function technique. This approach uses the fact that in most cases one has a good set of force constants for active sites, and rather poorly defined force field parameters for other regions of the macromolecule. The Green-function method is applied to study the iron vibrational modes of the heme active site in myoglobin. In this approach, the heme active site is viewed as a system interacting with surrounding globin, which acts as an excitation bath. The normal modes of heme and globin are separately calculated using the best available force fields for the two entities. The iron vibrational spectrum of myoglobin is then obtained using the solutions of the heme and globin, and by considering physically meaningful interactions between the two units. The refinement of the Green-function calculations to the experimental data from an x-ray synchrotron-based Nuclear Resonance Vibrational Spectroscopy provides important insights into the character of iron normal modes of myoglobin.

Calculation of site affinity constants and cooperativity coefficients for binding of ligands and/or protons to macromolecules. II. Relationships between chemical model and partition function algorithm.

PubMed

Fisicaro, E; Braibanti, A; Lamb, J D; Oscarson, J L

1990-05-01

The relationships between the chemical properties of a system and the partition function algorithm as applied to the description of multiple equilibria in solution are explained. The partition functions ZM, ZA, and ZH are obtained from powers of the binary generating functions Jj = (1 + kappa j gamma j,i[Y])i tau j, where i tau j = p tau j, q tau j, or r tau j represent the maximum number of sites in sites in class j, for Y = M, A, or H, respectively. Each term of the generating function can be considered an element (ij) of a vector Jj and each power of the cooperativity factor gamma ij,i can be considered an element of a diagonal cooperativity matrix gamma j. The vectors Jj are combined in tensor product matrices L tau = (J1) [J2]...[Jj]..., thus representing different receptor-ligand combinations. The partition functions are obtained by summing elements of the tensor matrices. The relationship of the partition functions with the total chemical amounts TM, TA, and TH has been found. The aim is to describe the total chemical amounts TM, TA, and TH as functions of the site affinity constants kappa j and cooperativity coefficients bj. The total amounts are calculated from the sum of elements of tensor matrices Ll. Each set of indices (pj..., qj..., rj...) represents one element of a tensor matrix L tau and defines each term of the summation. Each term corresponds to the concentration of a chemical microspecies. The distinction between microspecies MpjAqjHrj with ligands bound on specific sites and macrospecies MpAqHR corresponding to a chemical stoichiometric composition is shown. The translation of the properties of chemical model schemes into the algorithms for the generation of partition functions is illustrated with reference to a series of examples of gradually increasing complexity. The equilibria examined concern: (1) a unique class of sites; (2) the protonation of a base with two classes of sites; (3) the simultaneous binding of ligand A and proton H to a macromolecule or receptor M with four classes of sites; and (4) the binding to a macromolecule M of ligand A which is in turn a receptor for proton H. With reference to a specific example, it is shown how a computer program for least-squares refinement of variables kappa j and bj can be organized. The chemical model from the free components M, A, and H to the saturated macrospecies MpAQHR, with possible complex macrospecies MpAq and AHR, is defined first.(ABSTRACT TRUNCATED AT 250 WORDS)

Return to Flying Duties Following Centrifuge or Vibration Exposures

NASA Technical Reports Server (NTRS)

Scheuring, Richard A.; Clarke, Jonathan; Jones, Jeffrey A.

2009-01-01

Introduction: In an effort to determine the human performance limits for vibration in spacecraft being developed by NASA, astronauts were evaluated during a simulated launch profile in a centrifuge/vibration environment and separate vibration-only simulation. Current USAF and Army standards for return to flight following centrifuge exposures require 12-24 hours to pass before a crewmember may return to flying duties. There are no standards on vibration exposures and return to flying duties. Based on direct observation and provocative neurological testing of the astronauts, a new standard for return to flying duties following centrifuge and/or vibration exposures was established. Methods: 13 astronaut participants were exposed to simulated launch profiles in a + 3.5 Gx bias centrifuge/vibration environment and separately on a vibration table at the NASA-Ames Research Center. Each subject had complete neurological evaluations pre- and post-exposure for the centrifuge/vibration runs with the NASA neurological function rating scale (NFRS). Subjects who participated in the vibration-only exposures had video oculography performed with provocative maneuvers in addition to the NFRS. NFRS evaluations occurred immediately following each exposure and at 1 hour post-run. Astronauts who remained symptomatic at 1 hour had repeat NFRS performed at 1 hour intervals until the crewmember was asymptomatic. Results: Astronauts in the centrifuge/vibration study averaged a 3-5 point increase in NFRS scores immediately following exposure but returned to baseline 3 hours post-run. Subjects exposed to the vibration-only simulation had a 1-3 point increase following exposure and returned to baseline within 1-2 hours. Pre- and post- vibration exposure video oculography did not reveal any persistent ocular findings with provocative testing 1 hour post-exposure. Discussion: Based on direct observations and objective measurement of neurological function in astronauts following simulated launch profiles, asymptomatic individuals are allowed to return to flying duties within 3 hours following centrifuge/vibration and 2 hours after vibration-only exposures.

Vibrational Properties of Anhydrous and Partially Hydrated Uranyl Fluoride

DOE PAGES

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.; ...

2017-01-01

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

Divergent evapotranspiration partition dynamics between shrubs and grasses in a shrub-encroached steppe ecosystem.

PubMed

Wang, Pei; Li, Xiao-Yan; Wang, Lixin; Wu, Xiuchen; Hu, Xia; Fan, Ying; Tong, Yaqin

2018-06-04

Previous evapotranspiration (ET) partitioning studies have usually neglected competitions and interactions between antagonistic plant functional types. This study investigated whether shrubs and grasses have divergent ET partition dynamics impacted by different water-use patterns, canopy structures, and physiological properties in a shrub-encroached steppe ecosystem in Inner Mongolia, China. The soil water-use patterns of shrubs and grasses have been quantified by an isotopic tracing approach and coupled into an improved multisource energy balance model to partition ET fluxes into soil evaporation, grass transpiration, and shrub transpiration. The mean fractional contributions to total ET were 24 ± 13%, 20 ± 4%, and 56 ± 16% for shrub transpiration, grass transpiration, and soil evaporation respectively during the growing season. Difference in ecohydrological connectivity and leaf development both contributed to divergent transpiration partitioning between shrubs and grasses. Shrub-encroachment processes result in larger changes in the ET components than in total ET flux, which could be well explained by changes in canopy resistance, an ecosystem function dominated by the interaction of soil water-use patterns and ecosystem structure. The analyses presented here highlight the crucial effects of vegetation structural changes on the processes of land-atmosphere interaction and climate feedback. © 2018 The Authors. New Phytologist © 2018 New Phytologist Trust.

Experimental and DFT studies on the vibrational spectra of 1H-indene-2-boronic acid

NASA Astrophysics Data System (ADS)

Alver, Özgur; Kaya, Mehmet Fatih

2014-11-01

Stable conformers and geometrical molecular structures of 1H-indene-2-boronic acid (I-2B(OH)2) were studied experimentally and theoretically using FT-IR and FT-Raman spectroscopic methods. FT-IR and FT-Raman spectra were recorded in the region of 4000-400 cm-1, and 3700-400 cm-1, respectively. The optimized geometric structures were searched by Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional theory method with 6-31++G(d,p) basis set. Vibrational wavenumbers of I-2B(OH)2 were calculated using B3LYP density functional methods including 6-31++G(d,p) basis set. Experimental and theoretical results show that density functional B3LYP method gives satisfactory results for predicting vibrational wavenumbers except OH stretching modes which is probably due to increasing unharmonicity in the high wave number region and possible intra and inter molecular interaction at OH edges. To support the assigned vibrational wavenumbers, the potential energy distribution (PED) values were also calculated using VEDA 4 (Vibrational Energy Distribution Analysis) program.

Dimensionally regularized Tsallis' statistical mechanics and two-body Newton's gravitation

NASA Astrophysics Data System (ADS)

Zamora, J. D.; Rocca, M. C.; Plastino, A.; Ferri, G. L.

2018-05-01

Typical Tsallis' statistical mechanics' quantifiers like the partition function and the mean energy exhibit poles. We are speaking of the partition function Z and the mean energy 〈 U 〉 . The poles appear for distinctive values of Tsallis' characteristic real parameter q, at a numerable set of rational numbers of the q-line. These poles are dealt with dimensional regularization resources. The physical effects of these poles on the specific heats are studied here for the two-body classical gravitation potential.

Topological vertex formalism with O5-plane

NASA Astrophysics Data System (ADS)

Kim, Sung-Soo; Yagi, Futoshi

2018-01-01

We propose a new topological vertex formalism for a type IIB (p ,q ) 5-brane web with an O5-plane. We apply our proposal to five-dimensional N =1 Sp(1) gauge theory with Nf=0 , 1, 8 flavors to compute the topological string partition functions and check the agreement with the known results. Especially for the Nf=8 case, which corresponds to E-string theory on a circle, we obtain a new, yet simple, expression of the partition function with a two Young diagram sum.

Analysis of Different Cost Functions in the Geosect Airspace Partitioning Tool

NASA Technical Reports Server (NTRS)

Wong, Gregory L.

2010-01-01

A new cost function representing air traffic controller workload is implemented in the Geosect airspace partitioning tool. Geosect currently uses a combination of aircraft count and dwell time to select optimal airspace partitions that balance controller workload. This is referred to as the aircraft count/dwell time hybrid cost function. The new cost function is based on Simplified Dynamic Density, a measure of different aspects of air traffic controller workload. Three sectorizations are compared. These are the current sectorization, Geosect's sectorization based on the aircraft count/dwell time hybrid cost function, and Geosect s sectorization based on the Simplified Dynamic Density cost function. Each sectorization is evaluated for maximum and average workload along with workload balance using the Simplified Dynamic Density as the workload measure. In addition, the Airspace Concept Evaluation System, a nationwide air traffic simulator, is used to determine the capacity and delay incurred by each sectorization. The sectorization resulting from the Simplified Dynamic Density cost function had a lower maximum workload measure than the other sectorizations, and the sectorization based on the combination of aircraft count and dwell time did a better job of balancing workload and balancing capacity. However, the current sectorization had the lowest average workload, highest sector capacity, and the least system delay.

Key hydride vibrational modes in [NiFe] hydrogenase model compounds studied by resonance Raman spectroscopy and density functional calculations.

PubMed

Shafaat, Hannah S; Weber, Katharina; Petrenko, Taras; Neese, Frank; Lubitz, Wolfgang

2012-11-05

Hydrogenase proteins catalyze the reversible conversion of molecular hydrogen to protons and electrons. While many enzymatic states of the [NiFe] hydrogenase have been studied extensively, there are multiple catalytically relevant EPR-silent states that remain poorly characterized. Analysis of model compounds using new spectroscopic techniques can provide a framework for the study of these elusive states within the protein. We obtained optical absorption and resonance Raman (RR) spectra of (dppe)Ni(μ-pdt)Fe(CO)(3) and [(dppe)Ni(μ-pdt)(μ-H)Fe(CO)(3)][BF(4)], which are structural and functional model compounds for the EPR-silent Ni-SI and Ni-R states of the [NiFe] hydrogenase active site. The studies presented here use RR spectroscopy to probe vibrational modes of the active site, including metal-hydride stretching vibrations along with bridging ligand-metal and Fe-CO bending vibrations, with isotopic substitution used to identify key metal-hydride modes. The metal-hydride vibrations are essentially uncoupled and represent isolated, localized stretching modes; the iron-hydride vibration occurs at 1530 cm(-1), while the nickel-hydride vibration is observed at 945 cm(-1). The significant discrepancy between the metal-hydride vibrational frequencies reflects the slight asymmetry in the metal-hydride bond lengths. Additionally, time-dependent density functional theory (TD-DFT) calculations were carried out to obtain theoretical RR spectra of these compounds. On the basis of the detailed comparison of theory and experiment, the dominant electronic transitions and significant normal modes probed in the RR experiments were assigned; the primary transitions in the visible wavelengths represent metal-to-metal and metal-to-ligand charge transfer bands. Inherent properties of metal-hydride vibrational modes in resonance Raman spectra and DFT calculations are discussed together with the prospects of observing such vibrational modes in metal-hydride-containing proteins. Such a combined theoretical and experimental approach may be valuable for characterization of analogous redox states in the [NiFe] hydrogenases.

Neural systemic impairment from whole-body vibration.

PubMed

Yan, Ji-Geng; Zhang, Lin-ling; Agresti, Michael; LoGiudice, John; Sanger, James R; Matloub, Hani S; Havlik, Robert

2015-05-01

Insidious brain microinjury from motor vehicle-induced whole-body vibration (WBV) has not yet been investigated. For a long time we have believed that WBV would cause cumulative brain microinjury and impair cerebral function, which suggests an important risk factor for motor vehicle accidents and secondary cerebral vascular diseases. Fifty-six Sprague-Dawley rats were divided into seven groups (n = 8): 1) 2-week normal control group, 2) 2-week sham control group (restrained in the tube without vibration), 3) 2-week vibration group (exposed to whole-body vibration at 30 Hz and 0.5g acceleration for 4 hr/day, 5 days/week, for 2 weeks), 4) 4-week sham control group, 5) 4-week vibration group, 6) 8-week sham control group, and 7) 8-week vibration group. At the end point, all rats were evaluated in behavior, physiological, and brain histopathological studies. The cerebral injury from WBV is a cumulative process starting with vasospasm squeezing of the endothelial cells, followed by constriction of the cerebral arteries. After the 4-week vibration, brain neuron apoptosis started. After the 8-week vibration, vacuoles increased further in the brain arteries. Brain capillary walls thickened, mean neuron size was obviously reduced, neuron necrosis became prominent, and wide-ranging chronic cerebral edema was seen. These pathological findings are strongly correlated with neural functional impairments. © 2014 Wiley Periodicals, Inc.

Allometric biomass partitioning under nitrogen enrichment: Evidence from manipulative experiments around the world.

PubMed

Peng, Yunfeng; Yang, Yuanhe

2016-06-28

Allometric and optimal hypotheses have been widely used to explain biomass partitioning in response to resource changes for individual plants; however, little evidence has been reported from measurements at the community level across a broad geographic scale. This study assessed the nitrogen (N) effect on community-level root to shoot (R/S) ratios and biomass partitioning functions by synthesizing global manipulative experiments. Results showed that, in aggregate, N addition decreased the R/S ratios in various biomes. However, the scaling slopes of the allometric equations were not significantly altered by the N enrichment, possibly indicating that N-induced reduction of the R/S ratio is a consequence of allometric allocation as a function of increasing plant size rather than an optimal partitioning model. To further illustrate this point, we developed power function models to explore the relationships between aboveground and belowground biomass for various biomes; then, we generated the predicted root biomass from the observed shoot biomass and predicted R/S ratios. The comparison of predicted and observed N-induced changes of the R/S ratio revealed no significant differences between each other, supporting the allometric allocation hypothesis. These results suggest that allometry, rather than optimal allocation, explains the N-induced reduction in the R/S ratio across global biomes.

Temperature and composition dependencies of trace element partitioning - Olivine/melt and low-Ca pyroxene/melt

NASA Technical Reports Server (NTRS)

Colson, R. O.; Mckay, G. A.; Taylor, L. A.

1988-01-01

This paper presents a systematic thermodynamic analysis of the effects of temperature and composition on olivine/melt and low-Ca pyroxene/melt partitioning. Experiments were conducted in several synthetic basalts with a wide range of Fe/Mg, determining partition coefficients for Eu, Ca, Mn, Fe, Ni, Sm, Cd, Y, Yb, Sc, Al, Zr, and Ti and modeling accurately the changes in free energy for trace element exchange between crystal and melt as functions of the trace element size and charge. On the basis of this model, partition coefficients for olivine/melt and low-Ca pyroxene/melt can be predicted for a wide range of elements over a variety of basaltic bulk compositions and temperatures. Moreover, variations in partition coeffeicients during crystallization or melting can be modeled on the basis of changes in temperature and major element chemistry.

DFT based vibrational spectroscopic investigations and biological activity of toxic material monocrotophos

NASA Astrophysics Data System (ADS)

Nimmi, D. E.; Sam, S. P. Chandhini; Praveen, S. G.; Binoy, J.

2018-05-01

Many organophosphate compounds exhibiting toxicity are widely used as pesticides and insecticides whose structural features can be explained excellently using geometric simulation using density functional theory and vibrational spectrum. In this work, the molecular structural parameters and vibrational frequencies of the fundamental modes of Monocrotophoshave been obtained using Density functional theory (DFT), using B3LYP functional with 6-311++G(d, p) basis sets and the detailed vibrational analysis of FT-IR and FT-Ramanspectral bands have been carried out using potential energy distribution (PED). The deviation from the resonance structure of phosphate group due to `bridging of oxygen' and π-resonance of amides has been investigated based on the spectral and geometric data. The molecular docking simulation of Monocrotophos with BSA and DNA has been performed to find the mode of binding and the interactions with BSA has been investigated with UV-Visible spectroscopic method, to assess the strength of binding.

Nonlinear finite amplitude torsional vibrations of cantilevers in viscous fluids

NASA Astrophysics Data System (ADS)

Aureli, Matteo; Pagano, Christopher; Porfiri, Maurizio

2012-06-01

In this paper, we study torsional vibrations of cantilever beams undergoing moderately large oscillations within a quiescent viscous fluid. The structure is modeled as an Euler-Bernoulli beam, with thin rectangular cross section, under base excitation. The distributed hydrodynamic loading experienced by the vibrating structure is described through a complex-valued hydrodynamic function which incorporates added mass and fluid damping elicited by moderately large rotations. We conduct a parametric study on the two dimensional computational fluid dynamics of a pitching rigid lamina, representative of a generic beam cross section, to investigate the dependence of the hydrodynamic function on the governing flow parameters. As the frequency and amplitude of the oscillation increase, vortex shedding and convection phenomena increase, thus resulting into nonlinear hydrodynamic damping. We derive a handleable nonlinear correction to the classical hydrodynamic function developed for small amplitude torsional vibrations for use in a reduced order nonlinear modal model and we validate theoretical results against experimental findings.

Vibrational Detection of Odorant Functional Groups by Drosophila melanogaster

PubMed Central

Maniati, Klio; Haralambous, Katherine-Joanne

2017-01-01

Abstract A remarkable feature of olfaction, and perhaps the hardest one to explain by shape-based molecular recognition, is the ability to detect the presence of functional groups in odorants, irrespective of molecular context. We previously showed that Drosophila trained to avoid deuterated odorants could respond to a molecule bearing a nitrile group, which shares the vibrational stretch frequency with the CD bond. Here, we reproduce and extend this finding by showing analogous olfactory responses of Drosophila to the chemically vastly different functional groups, thiols and boranes, that nevertheless possess a common vibration at 2600 cm−1. Furthermore, we show that Drosophila do not respond to a cyanohydrin structure that renders nitrile groups invisible to IR spectroscopy. We argue that the response of Drosophila to these odorants which parallels their perception in humans, supports the hypothesis that odor character is encoded in odorant molecular vibrations, not in the specific shape-based activation pattern of receptors. PMID:29094064

Full-field vibration measurements of the violin using digital stroboscopic holographic interferometry and electromagnetic stimulation of the strings

NASA Astrophysics Data System (ADS)

Keersmaekers, Lissa; Keustermans, William; De Greef, Daniël; Dirckx, Joris J. J.

2016-06-01

We developed a setup in which the strings of the violin are driven electromagnetically, and the resulting vibration of the instrument is measured with digital stroboscopic holography. A 250mW single mode green laser beam is chopped using an acousto-optic modulator, generating illumination pulses of 2% of the vibration period. The phase of the illumination pulse is controlled by a programmable function generator so that digital holograms can be recorded on a number of subsequent time positions within the vibration phase. From these recordings, the out of plane motion as a function of time is reconstructed in full field. We show results of full-field vibration amplitude and vibration phase maps, and time resolved full-field deformations of the violin back plane. Time resolved measurements show in detail how the deformation of the violin plane changes as a function of time at different frequencies. We found very different behavior under acoustic stimulation of the instrument and when using electromagnetic stimulation of a string. The aim of the work it to gather data which can be used in power flow calculations to study how the energy of the strings is conducted to the body of the violin and eventually is radiated as sound.

Full-field vibration measurements of the violin using digital stroboscopic holographic interferometry and electromagnetic stimulation of the strings

DOE Office of Scientific and Technical Information (OSTI.GOV)

Keersmaekers, Lissa; Keustermans, William, E-mail: william.keustermans@uantwerpen.be; De Greef, Daniël

We developed a setup in which the strings of the violin are driven electromagnetically, and the resulting vibration of the instrument is measured with digital stroboscopic holography. A 250 mW single mode green laser beam is chopped using an acousto-optic modulator, generating illumination pulses of 2% of the vibration period. The phase of the illumination pulse is controlled by a programmable function generator so that digital holograms can be recorded on a number of subsequent time positions within the vibration phase. From these recordings, the out of plane motion as a function of time is reconstructed in full field. Wemore » show results of full-field vibration amplitude and vibration phase maps, and time resolved full-field deformations of the violin back plane. Time resolved measurements show in detail how the deformation of the violin plane changes as a function of time at different frequencies. We found very different behavior under acoustic stimulation of the instrument and when using electromagnetic stimulation of a string. The aim of the work it to gather data which can be used in power flow calculations to study how the energy of the strings is conducted to the body of the violin and eventually is radiated as sound.« less

Thermodynamics of atomic and ionized hydrogen: analytical results versus equation-of-state tables and Monte Carlo data.

PubMed

Alastuey, A; Ballenegger, V

2012-12-01

We compute thermodynamical properties of a low-density hydrogen gas within the physical picture, in which the system is described as a quantum electron-proton plasma interacting via the Coulomb potential. Our calculations are done using the exact scaled low-temperature (SLT) expansion, which provides a rigorous extension of the well-known virial expansion-valid in the fully ionized phase-into the Saha regime where the system is partially or fully recombined into hydrogen atoms. After recalling the SLT expansion of the pressure [A. Alastuey et al., J. Stat. Phys. 130, 1119 (2008)], we obtain the SLT expansions of the chemical potential and of the internal energy, up to order exp(-|E_{H}|/kT) included (E_{H}≃-13.6 eV). Those truncated expansions describe the first five nonideal corrections to the ideal Saha law. They account exactly, up to the considered order, for all effects of interactions and thermal excitations, including the formation of bound states (atom H, ions H^{-} and H_{2}^{+}, molecule H_{2},⋯) and atom-charge and atom-atom interactions. Among the five leading corrections, three are easy to evaluate, while the remaining ones involve well-defined internal partition functions for the molecule H_{2} and ions H^{-} and H_{2}^{+}, for which no closed-form analytical formula exist currently. We provide accurate low-temperature approximations for those partition functions by using known values of rotational and vibrational energies. We compare then the predictions of the SLT expansion, for the pressure and the internal energy, with, on the one hand, the equation-of-state tables obtained within the opacity program at Livermore (OPAL) and, on the other hand, data of path integral quantum Monte Carlo (PIMC) simulations. In general, a good agreement is found. At low densities, the simple analytical SLT formulas reproduce the values of the OPAL tables up to the last digit in a large range of temperatures, while at higher densities (ρ∼10^{-2} g/cm^{3}), some discrepancies among the SLT, OPAL, and PIMC results are observed.

A Miniature Magnetic-Force-Based Three-Axis AC Magnetic Sensor with Piezoelectric/Vibrational Energy-Harvesting Functions.

PubMed

Hung, Chiao-Fang; Yeh, Po-Chen; Chung, Tien-Kan

2017-02-08

In this paper, we demonstrate a miniature magnetic-force-based, three-axis, AC magnetic sensor with piezoelectric/vibrational energy-harvesting functions. For magnetic sensing, the sensor employs a magnetic-mechanical-piezoelectric configuration (which uses magnetic force and torque, a compact, single, mechanical mechanism, and the piezoelectric effect) to convert x -axis and y -axis in-plane and z -axis magnetic fields into piezoelectric voltage outputs. Under the x -axis magnetic field (sine-wave, 100 Hz, 0.2-3.2 gauss) and the z -axis magnetic field (sine-wave, 142 Hz, 0.2-3.2 gauss), the voltage output with the sensitivity of the sensor are 1.13-26.15 mV with 8.79 mV/gauss and 1.31-8.92 mV with 2.63 mV/gauss, respectively. In addition, through this configuration, the sensor can harness ambient vibrational energy, i.e., possessing piezoelectric/vibrational energy-harvesting functions. Under x -axis vibration (sine-wave, 100 Hz, 3.5 g) and z -axis vibration (sine-wave, 142 Hz, 3.8 g), the root-mean-square voltage output with power output of the sensor is 439 mV with 0.333 μW and 138 mV with 0.051 μW, respectively. These results show that the sensor, using this configuration, successfully achieves three-axis magnetic field sensing and three-axis vibration energy-harvesting. Due to these features, the three-axis AC magnetic sensor could be an important design reference in order to develop future three-axis AC magnetic sensors, which possess energy-harvesting functions, for practical industrial applications, such as intelligent vehicle/traffic monitoring, processes monitoring, security systems, and so on.

A Miniature Magnetic-Force-Based Three-Axis AC Magnetic Sensor with Piezoelectric/Vibrational Energy-Harvesting Functions

PubMed Central

Hung, Chiao-Fang; Yeh, Po-Chen; Chung, Tien-Kan

2017-01-01

In this paper, we demonstrate a miniature magnetic-force-based, three-axis, AC magnetic sensor with piezoelectric/vibrational energy-harvesting functions. For magnetic sensing, the sensor employs a magnetic–mechanical–piezoelectric configuration (which uses magnetic force and torque, a compact, single, mechanical mechanism, and the piezoelectric effect) to convert x-axis and y-axis in-plane and z-axis magnetic fields into piezoelectric voltage outputs. Under the x-axis magnetic field (sine-wave, 100 Hz, 0.2–3.2 gauss) and the z-axis magnetic field (sine-wave, 142 Hz, 0.2–3.2 gauss), the voltage output with the sensitivity of the sensor are 1.13–26.15 mV with 8.79 mV/gauss and 1.31–8.92 mV with 2.63 mV/gauss, respectively. In addition, through this configuration, the sensor can harness ambient vibrational energy, i.e., possessing piezoelectric/vibrational energy-harvesting functions. Under x-axis vibration (sine-wave, 100 Hz, 3.5 g) and z-axis vibration (sine-wave, 142 Hz, 3.8 g), the root-mean-square voltage output with power output of the sensor is 439 mV with 0.333 μW and 138 mV with 0.051 μW, respectively. These results show that the sensor, using this configuration, successfully achieves three-axis magnetic field sensing and three-axis vibration energy-harvesting. Due to these features, the three-axis AC magnetic sensor could be an important design reference in order to develop future three-axis AC magnetic sensors, which possess energy-harvesting functions, for practical industrial applications, such as intelligent vehicle/traffic monitoring, processes monitoring, security systems, and so on. PMID:28208693

The effect of whole-body resonance vibration in a porcine model of spinal cord injury.

PubMed

Streijger, Femke; Lee, Jae H T; Chak, Jason; Dressler, Dan; Manouchehri, Neda; Okon, Elena B; Anderson, Lisa M; Melnyk, Angela D; Cripton, Peter A; Kwon, Brian K

2015-06-15

Whole-body vibration has been identified as a potential stressor to spinal cord injury (SCI) patients during pre-hospital transportation. However, the effect that such vibration has on the acutely injured spinal cord is largely unknown, particularly in the frequency domain of 5 Hz in which resonance of the spine occurs. The objective of the study was to investigate the consequences of resonance vibration on the injured spinal cord. Using our previously characterized porcine model of SCI, we subjected animals to resonance vibration (5.7±0.46 Hz) or no vibration for a period of 1.5 or 3.0 h. Locomotor function was assessed weekly and cerebrospinal fluid (CSF) samples were collected to assess different inflammatory and injury severity markers. Spinal cords were evaluated histologically to quantify preserved white and gray matter. No significant differences were found between groups for CSF levels of monocyte chemotactic protein-1, interleukin 6 (IL-6) and lL-8. Glial fibrillary acidic protein levels were lower in the resonance vibration group, compared with the non-vibrated control group. Spared white matter tissue was increased within the vibrated group at 7 d post-injury but this difference was not apparent at the 12-week time-point. No significant difference was observed in locomotor recovery following resonance vibration of the spine. Here, we demonstrate that exposure to resonance vibration for 1.5 or 3 h following SCI in our porcine model is not detrimental to the functional or histological outcomes. Our observation that a 3.0-h period of vibration at resonance frequency induces modest histological improvement at one week post-injury warrants further study.

ADHM and the 4d quantum Hall effect

NASA Astrophysics Data System (ADS)

Barns-Graham, Alec; Dorey, Nick; Lohitsiri, Nakarin; Tong, David; Turner, Carl

2018-04-01

Yang-Mills instantons are solitonic particles in d = 4 + 1 dimensional gauge theories. We construct and analyse the quantum Hall states that arise when these particles are restricted to the lowest Landau level. We describe the ground state wavefunctions for both Abelian and non-Abelian quantum Hall states. Although our model is purely bosonic, we show that the excitations of this 4d quantum Hall state are governed by the Nekrasov partition function of a certain five dimensional supersymmetric gauge theory with Chern-Simons term. The partition function can also be interpreted as a variant of the Hilbert series of the instanton moduli space, counting holomorphic sections rather than holomorphic functions. It is known that the Hilbert series of the instanton moduli space can be rewritten using mirror symmetry of 3d gauge theories in terms of Coulomb branch variables. We generalise this approach to include the effect of a five dimensional Chern-Simons term. We demonstrate that the resulting Coulomb branch formula coincides with the corresponding Higgs branch Molien integral which, in turn, reproduces the standard formula for the Nekrasov partition function.

Restoring canonical partition functions from imaginary chemical potential

NASA Astrophysics Data System (ADS)

Bornyakov, V. G.; Boyda, D.; Goy, V.; Molochkov, A.; Nakamura, A.; Nikolaev, A.; Zakharov, V. I.

2018-03-01

Using GPGPU techniques and multi-precision calculation we developed the code to study QCD phase transition line in the canonical approach. The canonical approach is a powerful tool to investigate sign problem in Lattice QCD. The central part of the canonical approach is the fugacity expansion of the grand canonical partition functions. Canonical partition functions Zn(T) are coefficients of this expansion. Using various methods we study properties of Zn(T). At the last step we perform cubic spline for temperature dependence of Zn(T) at fixed n and compute baryon number susceptibility χB/T2 as function of temperature. After that we compute numerically ∂χ/∂T and restore crossover line in QCD phase diagram. We use improved Wilson fermions and Iwasaki gauge action on the 163 × 4 lattice with mπ/mρ = 0.8 as a sandbox to check the canonical approach. In this framework we obtain coefficient in parametrization of crossover line Tc(µ2B) = Tc(C-ĸµ2B/T2c) with ĸ = -0.0453 ± 0.0099.

Vibration training improves disability status in multiple sclerosis: A pretest-posttest pilot study.

PubMed

Yang, Feng; Estrada, Edson F; Sanchez, Maria C

2016-10-15

The purpose of this study was to examine the effects of an 8-week vibration training program on changing the disability level in people with multiple sclerosis (MS). Twenty-five adults with clinically-confirmed MS underwent an 8-week vibration training on a side-alternating vibration platform. The vibration frequency and peak-to-peak displacement were set at 20Hz and 2.6mm, respectively. Prior to and following the training course, the disability status was assessed for all participants characterized by the Patient Determined Disability Steps (PDDS) and MS Functional Composite (MSFC) scores. The training program significantly improved the PDDS (3.66±1.88 vs. 3.05±1.99, p=0.009) and the MSFC scores (0.00±0.62 vs 0.36±0.68, p<0.0001). All three MSFC components were improved: lower extremity function (9.37±4.92 vs. 8.13±4.08s, p=0.011), upper extremity function (dominant hand: 27.81±5.96 vs. 26.20±5.82s, p=0.053; non-dominant hand: 28.47±7.40 vs. 27.43±8.33s, p=0.059), and cognitive function (30.55±13.54 vs. 36.95±15.07 points, p=0.004). Our findings suggested that vibration training could be a promising alternative modality to reduce the disability level among people with MS. Copyright © 2016 Elsevier B.V. All rights reserved.

Research on Aero-Thermodynamic Distortion Induced Structural Dynamic Response of Multistage Compressor Blading

DTIC Science & Technology

1992-03-01

of realistic reduced frequency values for the ftost time. 14. SUIUECT TEIEMS IS. NUMBER OF PAGES Unsteady Aerodynamic, 143 Flow Induced Vibrations 16...Flat Plate APPENDIX X. Prediction of Turbulence Generated Random Vibrational 106 Response of Turbomachinery Blading 3 APPENDIX XI. Viscous Oscillating...failure is fatigue caused by vibrations at levels exceeding3 material endurance limits. These vibrations occur when a periodic forcing function, with

Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using Density Functional Theory

DTIC Science & Technology

2016-06-03

Naval Research Laboratory Washington, DC 20375-5320 NRL/MR/6390--16-9681 Calculation of Vibrational and Electronic Excited-State Absorption Spectra...NUMBER OF PAGES 17. LIMITATION OF ABSTRACT Calculation of Vibrational and Electronic Excited-State Absorption Spectra of Arsenic-Water Complexes Using...Unclassified Unlimited Unclassified Unlimited 59 Samuel G. Lambrakos (202) 767-2601 Calculations are presented of vibrational and electronic excited-state

Vibrational and electronic investigations, thermodynamic parameters, HOMO and LUMO analysis on Lornoxicam by density functional theory

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-11-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of Lornoxicam were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameters, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p) and 6-31++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the Vibrational modes calculated using Vibrational Energy Distribution Analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and Lornoxicam is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis and the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like Entropy, Enthalpy, Specific heat capacity and zero vibrational energy have been calculated. Besides, molecular electrostatic potential (MEP) was investigated using theoretical calculations.

Temperature dependence of phonons in photosynthesis proteins

NASA Astrophysics Data System (ADS)

Xu, Mengyang; Myles, Dean; Blankenship, Robert; Markelz, Andrea

Protein long range vibrations are essential to biological function. For many proteins, these vibrations steer functional conformational changes. For photoharvesting proteins, the structural vibrations play an additional critical role in energy transfer to the reaction center by both phonon assisted energy transfer and energy dissipation. The characterization of these vibrations to understand how they are optimized to balance photoharvesting and photoprotection is challenging. To date this characterization has mainly relied on fluorescence line narrowing measurements at cryogenic temperatures. However, protein dynamics has a strong temperature dependence, with an apparent turn on in anharmonicity between 180-220 K. If this transition affects intramolecular vibrations, the low temperature measurements will not represent the phonon spectrum at biological temperatures. Here we use the new technique of anisotropic terahertz microscopy (ATM) to measure the intramolecular vibrations of FMO complex. ATM is uniquely capable of isolating protein vibrations from isotropic background. We find resonances both red and blue shift with temperature above the dynamical transition. The results indicate that the characterization of vibrations must be performed at biologically relevant temperatures to properly understand the energy overlap with the excitation energy transfer. This work was supported by NSF:DBI 1556359, BioXFEL seed Grant funding from NSF:DBI 1231306, DOE: DE-SC0016317, and the Bruce Holm University at Buffalo Research Foundation Grant.

Vibration transmission through sheet webs of hobo spiders (Eratigena agrestis) and tangle webs of western black widow spiders (Latrodectus hesperus).

PubMed

Vibert, Samantha; Scott, Catherine; Gries, Gerhard

2016-11-01

Web-building spiders construct their own vibratory signaling environments. Web architecture should affect signal design, and vice versa, such that vibratory signals are transmitted with a minimum of attenuation and degradation. However, the web is the medium through which a spider senses both vibratory signals from courting males and cues produced by captured prey. Moreover, webs function not only in vibration transmission, but also in defense from predators and the elements. These multiple functions may impose conflicting selection pressures on web design. We investigated vibration transmission efficiency and accuracy through two web types with contrasting architectures: sheet webs of Eratigena agrestis (Agelenidae) and tangle webs of Latrodectus hesperus (Theridiidae). We measured vibration transmission efficiencies by playing frequency sweeps through webs with a piezoelectric vibrator and a loudspeaker, recording the resulting web vibrations at several locations on each web using a laser Doppler vibrometer. Transmission efficiencies through both web types were highly variable, with within-web variation greater than among-web variation. There was little difference in transmission efficiencies of longitudinal and transverse vibrations. The inconsistent transmission of specific frequencies through webs suggests that parameters other than frequency are most important in allowing these spiders to distinguish between vibrations of prey and courting males.

Lieb-Robinson bounds on n -partite connected correlation functions

NASA Astrophysics Data System (ADS)

Tran, Minh Cong; Garrison, James R.; Gong, Zhe-Xuan; Gorshkov, Alexey V.

2017-11-01

Lieb and Robinson provided bounds on how fast bipartite connected correlations can arise in systems with only short-range interactions. We generalize Lieb-Robinson bounds on bipartite connected correlators to multipartite connected correlators. The bounds imply that an n -partite connected correlator can reach unit value in constant time. Remarkably, the bounds also allow for an n -partite connected correlator to reach a value that is exponentially large with system size in constant time, a feature which stands in contrast to bipartite connected correlations. We provide explicit examples of such systems.

Stochastic resonance energy harvesting for a rotating shaft subject to random and periodic vibrations: influence of potential function asymmetry and frequency sweep

NASA Astrophysics Data System (ADS)

Kim, Hongjip; Che Tai, Wei; Zhou, Shengxi; Zuo, Lei

2017-11-01

Stochastic resonance is referred to as a physical phenomenon that is manifest in nonlinear systems whereby a weak periodic signal can be significantly amplified with the aid of inherent noise or vice versa. In this paper, stochastic resonance is considered to harvest energy from two typical vibrations in rotating shafts: random whirl vibration and periodic stick-slip vibration. Stick-slip vibrations impose a constant offset in centrifugal force and distort the potential function of the harvester, leading to potential function asymmetry. A numerical analysis based on a finite element method was conducted to investigate stochastic resonance with potential function asymmetry. Simulation results revealed that a harvester with symmetric potential function generates seven times higher power than that with asymmetric potential function. Furthermore, a frequency-sweep analysis also showed that stochastic resonance has hysteretic behavior, resulting in frequency difference between up-sweep and down-sweep excitations. An electromagnetic energy harvesting system was constructed to experimentally verify the numerical analysis. In contrast to traditional stochastic resonance harvesters, the proposed harvester uses magnetic force to compensate the offset in the centrifugal force. System identification was performed to obtain the parameters needed in the numerical analysis. With the identified parameters, the numerical simulations showed good agreement with the experiment results with around 10% error, which verified the effect of potential function asymmetry and frequency sweep excitation condition on stochastic resonance. Finally, attributed to compensating the centrifugal force offset, the proposed harvester generated nearly three times more open-circuit output voltage than its traditional counterpart.

Fatigue failure in metal bellows due to flow-induced vibrations

NASA Technical Reports Server (NTRS)

Daniels, C. M.; Fargo, C. G.

1969-01-01

To prevent fatigue due to flow-induced vibrations in metal bellows connected to ducts carrying liquid hydrogen, a study was made which shows that the flexure lines are in general a function of the vibration coupling between the fluid and bellows structure, and the nature of the external environment.

Vibrational assignment of aluminum(III) Tris-acetylacetone

NASA Astrophysics Data System (ADS)

Tayyari, Sayyed Faramarz; Raissi, Haydar; Ahmadabadi, Zahra

2002-10-01

The geometry, frequency and intensity of the vibrational bands of aluminum(III) Tris-acetylacetone Al(AA) 3 and its 1, 3, 5- 13C derivative were obtained by the Hartree-Fock (HF) and Density Functional Theory (DFT) with the B3LYP, B1LYP, and G96LYP functionals and using the 6-31G* basis set. The calculated frequencies are compared with the solid IR and Raman spectra. All of the measured IR and Raman bands were interpreted in terms of the calculated vibrational modes. Most computed bands are predicted to be at higher wavenumbers than the experimental bands. The calculated bond lengths and bond angles are in good agreement with the experimental results. Analysis of the vibrational spectra indicates a strong coupling between the chelated ring modes. Four bands in the 500-390 cm -1 frequency range are assigned to the vibrations of metalligand bonds.

Molecular structure, vibrational spectra and DFT molecular orbital calculations (TD-DFT and NMR) of the antiproliferative drug Methotrexate

NASA Astrophysics Data System (ADS)

Ayyappan, S.; Sundaraganesan, N.; Aroulmoji, V.; Murano, E.; Sebastian, S.

2010-09-01

The FT-IR and FT-Raman spectral studies of the Methotrexate (MTX) were carried out. The equilibrium geometry, various bonding features and harmonic vibrational frequencies of MTX have been investigated with the help of B3LYP density functional theory (DFT) using 6-31G(d) as basis set. Detailed analysis of the vibrational spectra has been made with the aid of theoretically predicted vibrational frequencies. The vibrational analysis confirms the differently acting ring modes, steric repulsion, conjugation and back-donation. The energy and oscillator strength calculated by Time-Dependent Density Functional Theory (TD-DFT) results complement with the experimental findings. The calculated HOMO and LUMO energies show that charge transfer occur within the molecule. Good correlations between the experimental 1H and 13C NMR chemical shifts in DMSO solution and calculated GIAO shielding tensors were found.

Collective behaviour of dislocations in a finite medium

NASA Astrophysics Data System (ADS)

Kooiman, M.; Hütter, M.; Geers, M. G. D.

2014-04-01

We derive the grand-canonical partition function of straight and parallel dislocation lines without making a priori assumptions on the temperature regime. Such a systematic derivation for dislocations has, to the best of our knowledge, not been carried out before, and several conflicting assumptions on the free energy of dislocations have been made in the literature. Dislocations have gained interest as they are the carriers of plastic deformation in crystalline materials and solid polymers, and they constitute a prototype system for two-dimensional Coulomb particles. Our microscopic starting level is the description of dislocations as used in the discrete dislocation dynamics (DDD) framework. The macroscopic level of interest is characterized by the temperature, the boundary deformation and the dislocation density profile. By integrating over state space, we obtain a field theoretic partition function, which is a functional integral of the Boltzmann weight over an auxiliary field. The Hamiltonian consists of a term quadratic in the field and an exponential of this field. The partition function is strongly non-local, and reduces in special cases to the sine-Gordon model. Moreover, we determine implicit expressions for the response functions and the dominant scaling regime for metals, namely the low-temperature regime.

A Brief History of Partitions of Numbers, Partition Functions and Their Modern Applications

ERIC Educational Resources Information Center

Debnath, Lokenath

2016-01-01

This paper is written to commemorate the centennial anniversary of the Mathematical Association of America. It deals with a short history of different kinds of natural numbers including triangular, square, pentagonal, hexagonal and "k"-gonal numbers, and their simple properties and their geometrical representations. Included are Euclid's…

Modal description—A better way of characterizing human vibration behavior

NASA Astrophysics Data System (ADS)

Rützel, Sebastian; Hinz, Barbara; Wölfel, Horst Peter

2006-12-01

Biodynamic responses to whole body vibrations are usually characterized in terms of transfer functions, such as impedance or apparent mass. Data measurements from subjects are averaged and analyzed with respect to certain attributes (anthropometrics, posture, excitation intensity, etc.). Averaging involves the risk of identifying unnatural vibration characteristics. The use of a modal description as an alternative method is presented and its contribution to biodynamic modelling is discussed. Modal description is not limited to just one biodynamic function: The method holds for all transfer functions. This is shown in terms of the apparent mass and the seat-to-head transfer function. The advantages of modal description are illustrated using apparent mass data of six male individuals of the same mass percentile. From experimental data, modal parameters such as natural frequencies, damping ratios and modal masses are identified which can easily be used to set up a mathematical model. Following the phenomenological approach, this model will provide the global vibration behavior relating to the input data. The modal description could be used for the development of hardware vibration dummies. With respect to software models such as finite element models, the validation process for these models can be supported by the modal approach. Modal parameters of computational models and of the experimental data can establish a basis for comparison.

Decision tree modeling using R.

PubMed

Zhang, Zhongheng

2016-08-01

In machine learning field, decision tree learner is powerful and easy to interpret. It employs recursive binary partitioning algorithm that splits the sample in partitioning variable with the strongest association with the response variable. The process continues until some stopping criteria are met. In the example I focus on conditional inference tree, which incorporates tree-structured regression models into conditional inference procedures. While growing a single tree is subject to small changes in the training data, random forests procedure is introduced to address this problem. The sources of diversity for random forests come from the random sampling and restricted set of input variables to be selected. Finally, I introduce R functions to perform model based recursive partitioning. This method incorporates recursive partitioning into conventional parametric model building.

Gauging Variational Inference

DOE Office of Scientific and Technical Information (OSTI.GOV)

Chertkov, Michael; Ahn, Sungsoo; Shin, Jinwoo

Computing partition function is the most important statistical inference task arising in applications of Graphical Models (GM). Since it is computationally intractable, approximate methods have been used to resolve the issue in practice, where meanfield (MF) and belief propagation (BP) are arguably the most popular and successful approaches of a variational type. In this paper, we propose two new variational schemes, coined Gauged-MF (G-MF) and Gauged-BP (G-BP), improving MF and BP, respectively. Both provide lower bounds for the partition function by utilizing the so-called gauge transformation which modifies factors of GM while keeping the partition function invariant. Moreover, we provemore » that both G-MF and G-BP are exact for GMs with a single loop of a special structure, even though the bare MF and BP perform badly in this case. Our extensive experiments, on complete GMs of relatively small size and on large GM (up-to 300 variables) confirm that the newly proposed algorithms outperform and generalize MF and BP.« less

Aspects of hot Galilean field theory

NASA Astrophysics Data System (ADS)

Jensen, Kristan

2015-04-01

We reconsider general aspects of Galilean-invariant thermal field theory. Using the proposal of our companion paper, we recast non-relativistic hydrodynamics in a manifestly covariant way and couple it to a background spacetime. We examine the concomitant consequences for the thermal partition functions of Galilean theories on a time-independent, but weakly curved background. We work out both the hydrodynamics and partition functions in detail for the example of parity-violating normal fluids in two dimensions to first order in the gradient expansion, finding results that differ from those previously reported in the literature. As for relativistic field theories, the equality-type constraints imposed by the existence of an entropy current appear to be in one-to-one correspondence with those arising from the existence of a hydrostatic partition function. Along the way, we obtain a number of useful results about non-relativistic hydrodynamics, including a manifestly boost-invariant presentation thereof, simplified Ward identities, the systematics of redefinitions of the fluid variables, and the positivity of entropy production.

Monosynaptic rabies virus reveals premotor network organization and synaptic specificity of cholinergic partition cells.

PubMed

Stepien, Anna E; Tripodi, Marco; Arber, Silvia

2010-11-04

Movement is the behavioral output of neuronal activity in the spinal cord. Motor neurons are grouped into motor neuron pools, the functional units innervating individual muscles. Here we establish an anatomical rabies virus-based connectivity assay in early postnatal mice. We employ it to study the connectivity scheme of premotor neurons, the neuronal cohorts monosynaptically connected to motor neurons, unveiling three aspects of organization. First, motor neuron pools are connected to segmentally widely distributed yet stereotypic interneuron populations, differing for pools innervating functionally distinct muscles. Second, depending on subpopulation identity, interneurons take on local or segmentally distributed positions. Third, cholinergic partition cells involved in the regulation of motor neuron excitability segregate into ipsilaterally and bilaterally projecting populations, the latter exhibiting preferential connections to functionally equivalent motor neuron pools bilaterally. Our study visualizes the widespread yet precise nature of the connectivity matrix for premotor interneurons and reveals exquisite synaptic specificity for bilaterally projecting cholinergic partition cells. Copyright © 2010 Elsevier Inc. All rights reserved.

Computing black hole partition functions from quasinormal modes

DOE PAGES

Arnold, Peter; Szepietowski, Phillip; Vaman, Diana

2016-07-07

We propose a method of computing one-loop determinants in black hole space-times (with emphasis on asymptotically anti-de Sitter black holes) that may be used for numerics when completely-analytic results are unattainable. The method utilizes the expression for one-loop determinants in terms of quasinormal frequencies determined by Denef, Hartnoll and Sachdev in [1]. A numerical evaluation must face the fact that the sum over the quasinormal modes, indexed by momentum and overtone numbers, is divergent. A necessary ingredient is then a regularization scheme to handle the divergent contributions of individual fixed-momentum sectors to the partition function. To this end, we formulatemore » an effective two-dimensional problem in which a natural refinement of standard heat kernel techniques can be used to account for contributions to the partition function at fixed momentum. We test our method in a concrete case by reproducing the scalar one-loop determinant in the BTZ black hole background. Furthermore, we then discuss the application of such techniques to more complicated spacetimes.« less

Vibration sensing in smart machine rotors using internal MEMS accelerometers

NASA Astrophysics Data System (ADS)

Jiménez, Samuel; Cole, Matthew O. T.; Keogh, Patrick S.

2016-09-01

This paper presents a novel topology for enhanced vibration sensing in which wireless MEMS accelerometers embedded within a hollow rotor measure vibration in a synchronously rotating frame of reference. Theoretical relations between rotor-embedded accelerometer signals and the vibration of the rotor in an inertial reference frame are derived. It is thereby shown that functionality as a virtual stator-mounted displacement transducer can be achieved through appropriate signal processing. Experimental tests on a prototype rotor confirm that both magnitude and phase information of synchronous vibration can be measured directly without additional stator-mounted key-phasor sensors. Displacement amplitudes calculated from accelerometer signals will become erroneous at low rotational speeds due to accelerometer zero-g offsets, hence a corrective procedure is introduced. Impact tests are also undertaken to examine the ability of the internal accelerometers to measure transient vibration. A further capability is demonstrated, whereby the accelerometer signals are used to measure rotational speed of the rotor by analysing the signal component due to gravity. The study highlights the extended functionality afforded by internal accelerometers and demonstrates the feasibility of internal sensor topologies, which can provide improved observability of rotor vibration at externally inaccessible rotor locations.

Vibration responses of h-BN sheet to charge doping and external strain

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Wei; Yang, Yu; Zheng, Fawei

2013-12-07

Based on density functional theory and density functional perturbation theory calculations, we systematically investigate the vibration responses of h-BN sheet to charge doping and external strains. It is found that under hole doping, the phonon frequencies of the ZO and TO branches at different wave vector q shift linearly with different slopes. Under electron doping, although the phonon frequencies shift irregularly, the shifting values are different at different phonon wave vectors. Interestingly, we find that external strain can restrain the irregular vibration responses of h-BN sheet to electron doping. The critical factor is revealed to be the relative position ofmore » the nearly free electron and boron p{sub z} states of h-BN sheet. Under external strains, the vibration responses of h-BN sheet are also found to be highly dependent on the phonon branches. Different vibration modes at different q points are revealed to be responsible for the vibration responses of h-BN sheet to charge doping and external strain. Our results point out a new way to detect the doping or strain status of h-BN sheet by measuring the vibration frequencies at different wave vector.« less

Molecular vibrations in metal-single-molecule-metal junctions

NASA Astrophysics Data System (ADS)

Yokota, Kazumichi; Taniguchi, Masateru; Kawai, Tomoji

2010-03-01

Molecular vibrations in a metal-single-molecule-metal junction were studied based on density functional theory using a single benzenedithiolate molecule connected between gold clusters. We found that the difference in vibrational energy between an isolated benzenedithiol and the single-molecule junction is less than 3% in the energy range above 540 cm -1, where sulfur atoms contribute little to molecular vibrations. The finding implies that we can predict the peak energy in the inelastic electron tunneling spectrum of the single-molecule junction in the high energy range by vibrational analyses of isolated molecules.

Vibration of middle ear with shape memory prosthesis - Experimental and numerical study

NASA Astrophysics Data System (ADS)

Rafal, Rusinek; Szymanski, Marcin; Lajmert, Pawel

2018-01-01

The paper presents experimental investigations of ossicular chain vibrations using a Laser Doppler Vibrometer (LDV) for the intact middle ear and a reconstructed one by means of the new designed shape memory prosthesis. Vibrations of the round window are measured with the Laser Doppler vibrometer and studied classically by the transfer function analysis. Moreover, the recurrence plot technique and the Hilbert vibration decomposition method are used to extend the classical analysis. The new methods show additional vibrations components and provide more information about middle ear behaviour.

On parameters identification of computational models of vibrations during quiet standing of humans

NASA Astrophysics Data System (ADS)

Barauskas, R.; Krušinskienė, R.

2007-12-01

Vibration of the center of pressure (COP) of human body on the base of support during quiet standing is a very popular clinical research, which provides useful information about the physical and health condition of an individual. In this work, vibrations of COP of a human body in forward-backward direction during still standing are generated using controlled inverted pendulum (CIP) model with a single degree of freedom (dof) supplied with proportional, integral and differential (PID) controller, which represents the behavior of the central neural system of a human body and excited by cumulative disturbance vibration, generated within the body due to breathing or any other physical condition. The identification of the model and disturbance parameters is an important stage while creating a close-to-reality computational model able to evaluate features of disturbance. The aim of this study is to present the CIP model parameters identification approach based on the information captured by time series of the COP signal. The identification procedure is based on an error function minimization. Error function is formulated in terms of time laws of computed and experimentally measured COP vibrations. As an alternative, error function is formulated in terms of the stabilogram diffusion function (SDF). The minimization of error functions is carried out by employing methods based on sensitivity functions of the error with respect to model and excitation parameters. The sensitivity functions are obtained by using the variational techniques. The inverse dynamic problem approach has been employed in order to establish the properties of the disturbance time laws ensuring the satisfactory coincidence of measured and computed COP vibration laws. The main difficulty of the investigated problem is encountered during the model validation stage. Generally, neither the PID controller parameter set nor the disturbance time law are known in advance. In this work, an error function formulated in terms of time derivative of disturbance torque has been proposed in order to obtain PID controller parameters, as well as the reference time law of the disturbance. The disturbance torque is calculated from experimental data using the inverse dynamic approach. Experiments presented in this study revealed that vibrations of disturbance torque and PID controller parameters identified by the method may be qualified as feasible in humans. Presented approach may be easily extended to structural models with any number of dof or higher structural complexity.

Real-time vibration measurement by a spatial phase-shifting technique with a tilted holographic interferogram.

PubMed

Nakadate, S; Isshiki, M

1997-01-01

Real-time vibration measurement by a tilted holographic interferogram is presented that utilizes the real-time digital fringe processor of a video signal. Three intensity data sampled at every one-third of the fringe spacing of the tilted fringes are used to calculate the modulation term of the fringe that is a function of a vibration amplitude. A three-dimensional lookup table performs the calculation in a TV repetition rate to give a new fringe profile that contours the vibration amplitude. Vibration modes at the resonant frequencies of a flat speaker were displayed on a monitor as changing the exciting frequency of vibration.

Vibrational excitation and vibrationally resolved electronic excitation cross sections of positron-H2 scattering

NASA Astrophysics Data System (ADS)

Zammit, Mark; Fursa, Dmitry; Savage, Jeremy; Bray, Igor

2016-09-01

Vibrational excitation and vibrationally resolved electronic excitation cross sections of positron-H2 scattering have been calculated using the single-centre molecular convergent close-coupling (CCC) method. The adiabatic-nuclei approximation was utilized to model the above scattering processes and obtain the vibrationally resolved positron-H2 scattering length. As previously demonstrated, the CCC results are converged and accurately account for virtual and physical positronium formation by coupling basis functions with large orbital angular momentum. Here vibrationally resolved integrated and differential cross sections are presented over a wide energy range and compared with previous calculations and available experiments. Los Alamos National Laboratory and Curtin University.

Effects of whole body vibration on pain, stiffness and physical functions in patients with knee osteoarthritis: a systematic review and meta-analysis.

PubMed

Wang, Pu; Yang, Xiaotian; Yang, Yonghong; Yang, Lin; Zhou, Yujing; Liu, Chuan; Reinhardt, Jan D; He, Chengqi

2015-10-01

To assess the effects of whole body vibration for pain, stiffness and physical functions in patients with knee osteoarthritis. We searched the Cochrane Central Register of Controlled Trials, MEDLINE, Physiotherapy Evidence Database (PEDro) and EMBASE (up to October 2014) to identify relevant randomized controlled trials. The outcome measures were pain, stiffness and physical functions. Two investigators identified eligible studies and extracted data independently. The PEDro score was used to evaluate the methodological quality of the selected studies. Standard mean differences (SMDs) and 95% confidence intervals (CIs) were calculated, and heterogeneity was assessed using the I(2) test. A total of five randomized controlled trials involving 170 patients with knee osteoarthritis met the inclusion criteria. Only four studies involving 144 patients were deemed to be good quality trials (PEDro score = 6-7). Meta-analysis revealed that whole body vibration has a significant treatment effect in Western Ontario and McMaster Universities index physical function score (SMD = -0.72 points, 95% CI = -1.14 to -0.30, P = 0.0008), 12 weeks whole body vibration improved the 6-minute walk test (SMD 1.15 m, 95% CI 0.50 to 1.80, P = 0.0006) and balance (SMD = -0.78 points, 95% CI -1.40 to -0.16, P = 0.01). Whole body vibration was not associated with a significant reduction in Western Ontario and McMaster Universities index pain and stiffness score. Eight-week and 12-week whole body vibration is beneficial for improving physical functions in patients with knee osteoarthritis and could be included in rehabilitation programs. © The Author(s) 2014.

Partitioning of Nanoparticles into Organic Phases and Model Cells

DOE Office of Scientific and Technical Information (OSTI.GOV)

Posner, J.D.; Westerhoff, P.; Hou, W-C.

2011-08-25

There is a recognized need to understand and predict the fate, transport and bioavailability of engineered nanoparticles (ENPs) in aquatic and soil ecosystems. Recent research focuses on either collection of empirical data (e.g., removal of a specific NP through water or soil matrices under variable experimental conditions) or precise NP characterization (e.g. size, degree of aggregation, morphology, zeta potential, purity, surface chemistry, and stability). However, it is almost impossible to transition from these precise measurements to models suitable to assess the NP behavior in the environment with complex and heterogeneous matrices. For decades, the USEPA has developed and applies basicmore » partitioning parameters (e.g., octanol-water partition coefficients) and models (e.g., EPI Suite, ECOSAR) to predict the environmental fate, bioavailability, and toxicity of organic pollutants (e.g., pesticides, hydrocarbons, etc.). In this project we have investigated the hypothesis that NP partition coefficients between water and organic phases (octanol or lipid bilayer) is highly dependent on their physiochemical properties, aggregation, and presence of natural constituents in aquatic environments (salts, natural organic matter), which may impact their partitioning into biological matrices (bioaccumulation) and human exposure (bioavailability) as well as the eventual usage in modeling the fate and bioavailability of ENPs. In this report, we use the terminology "partitioning" to operationally define the fraction of ENPs distributed among different phases. The mechanisms leading to this partitioning probably involve both chemical force interactions (hydrophobic association, hydrogen bonding, ligand exchange, etc.) and physical forces that bring the ENPs in close contact with the phase interfaces (diffusion, electrostatic interactions, mixing turbulence, etc.). Our work focuses on partitioning, but also provides insight into the relative behavior of ENPs as either "more like dissolved substances" or "more like colloids" as the division between behaviors of macromolecules versus colloids remains ill-defined. Below we detail our work on two broadly defined objectives: (i) Partitioning of ENP into octanol, lipid bilayer, and water, and (ii) disruption of lipid bilayers by ENPs. We have found that the partitioning of NP reaches pseudo-equilibrium distributions between water and organic phases. The equilibrium partitioning most strongly depends on the particle surface charge, which leads us to the conclusion that electrostatic interactions are critical to understanding the fate of NP in the environment. We also show that the kinetic rate at which particle partition is a function of their size (small particles partition faster by number) as can be predicted from simple DLVO models. We have found that particle number density is the most effective dosimetry to present our results and provide quantitative comparison across experiments and experimental platforms. Cumulatively, our work shows that lipid bilayers are a more effective organic phase than octanol because of the definable surface area and ease of interpretation of the results. Our early comparison of NP partitioning between water and lipids suggest that this measurement can be predictive of bioaccumulation in aquatic organisms. We have shown that nanoparticle disrupt lipid bilayer membranes and detail how NP-bilayer interaction leads to the malfunction of lipid bilayers in regulating the fluxes of ionic charges and molecules. Our results show that the disruption of the lipid membranes is similar to that of toxin melittin, except single particles can disrupt a bilayer. We show that only a single particle is required to disrupt a 150 nm DOPC liposome. The equilibrium leakage of membranes is a function of the particle number density and particle surface charge, consistent with results from our partitioning experiments. Our disruption experiments with varying surface functionality show that positively charged particles (poly amine) are most disruptive, consistent with in in vitro toxicity panels using cell cultures. Overall, this project has resulted in 8 published or submitted archival papers and has been presented 12 times. We have trained five students and provided growth opportunities for a postdoc.« less

Geometry of Spin and SPINc Structures in the M-Theory Partition Function

NASA Astrophysics Data System (ADS)

Sati, Hisham

We study the effects of having multiple Spin structures on the partition function of the spacetime fields in M-theory. This leads to a potential anomaly which appears in the eta invariants upon variation of the Spin structure. The main sources of such spaces are manifolds with nontrivial fundamental group, which are also important in realistic models. We extend the discussion to the Spinc case and find the phase of the partition function, and revisit the quantization condition for the C-field in this case. In type IIA string theory in 10 dimensions, the (mod 2) index of the Dirac operator is the obstruction to having a well-defined partition function. We geometrically characterize manifolds with and without such an anomaly and extend to the case of nontrivial fundamental group. The lift to KO-theory gives the α-invariant, which in general depends on the Spin structure. This reveals many interesting connections to positive scalar curvature manifolds and constructions related to the Gromov-Lawson-Rosenberg conjecture. In the 12-dimensional theory bounding M-theory, we study similar geometric questions, including choices of metrics and obtaining elements of K-theory in 10 dimensions by pushforward in K-theory on the disk fiber. We interpret the latter in terms of the families index theorem for Dirac operators on the M-theory circle and disk. This involves superconnections, eta forms, and infinite-dimensional bundles, and gives elements in Deligne cohomology in lower dimensions. We illustrate our discussion with many examples throughout.

Path integral Liouville dynamics: Applications to infrared spectra of OH, water, ammonia, and methane

DOE Office of Scientific and Technical Information (OSTI.GOV)

Liu, Jian, E-mail: jianliupku@pku.edu.cn; State Key Joint Laboratory of Environmental Simulation and Pollution Control, College of Environmental Sciences and Engineering, Peking University, Beijing 100871; Zhang, Zhijun

Path integral Liouville dynamics (PILD) is applied to vibrational dynamics of several simple but representative realistic molecular systems (OH, water, ammonia, and methane). The dipole-derivative autocorrelation function is employed to obtain the infrared spectrum as a function of temperature and isotopic substitution. Comparison to the exact vibrational frequency shows that PILD produces a reasonably accurate peak position with a relatively small full width at half maximum. PILD offers a potentially useful trajectory-based quantum dynamics approach to compute vibrational spectra of molecular systems.

First-principles Theory of Inelastic Transport and Local Heating in Atomic Gold Wires

NASA Astrophysics Data System (ADS)

Frederiksen, Thomas; Paulsson, Magnus; Brandbyge, Mads; Jauho, Antti-Pekka

2007-04-01

We present theoretical calculations of the inelastic transport properties in atomic gold wires. Our method is based on a combination of density functional theory and non-equilibrium Green's functions. The vibrational spectra for extensive series of wire geometries have been calculated using SIESTA, and the corresponding effects in the conductance are analyzed. In particular, we focus on the heating of the active vibrational modes. By a detailed comparison with experiments we are able to estimate an order of magnitude for the external damping of the active vibrations.

Molecular relaxation processes in dimethyldichlorosilane studied by vibrational spectroscopy

NASA Astrophysics Data System (ADS)

Bratu, I.; Grecu, Rodica; Iliescu, T.

1995-04-01

The paper presents the experimentally determined correlation functions ( CF) of the bands due to IR and Raman active vibrations ν asSiCl 2 and ν sSiCl 2 of dimethyldichlorosilane ( DMDCS) in pure liquid and in solutions. Both reorientational and vibrational relaxations (the last one being dominant) contribute to the profiles of these vibrational modes. Kubo-Rothschild's and Oxtoby's models compared with the experimental CF indicate an intermediate modulation regime.

Quantification of the effects of audible rattle and source type on the human response to environmental vibration.

PubMed

Woodcock, J; Sica, G; Peris, E; Sharp, C; Moorhouse, A T; Waddington, D C

2016-03-01

The present research quantifies the influence of source type and the presence of audible vibration-induced rattle on annoyance caused by vibration in residential environments. The sources of vibration considered are railway and the construction of a light rail system. Data were measured in the United Kingdom using a socio-vibration survey (N = 1281). These data are analyzed using ordinal logit models to produce exposure-response relationships describing community annoyance as a function of vibration exposure. The influence of source type and the presence of audible vibration-induced rattle on annoyance are investigated using dummy variable analysis, and quantified using odds-ratios and community tolerance levels. It is concluded that the sample population is more likely to express higher levels of annoyance if the vibration source is construction compared to railway, and if vibration-induced rattle is audible.

Relative importance of first and second derivatives of nuclear magnetic resonance chemical shifts and spin-spin coupling constants for vibrational averaging.

PubMed

Dracínský, Martin; Kaminský, Jakub; Bour, Petr

2009-03-07

Relative importance of anharmonic corrections to molecular vibrational energies, nuclear magnetic resonance (NMR) chemical shifts, and J-coupling constants was assessed for a model set of methane derivatives, differently charged alanine forms, and sugar models. Molecular quartic force fields and NMR parameter derivatives were obtained quantum mechanically by a numerical differentiation. In most cases the harmonic vibrational function combined with the property second derivatives provided the largest correction of the equilibrium values, while anharmonic corrections (third and fourth energy derivatives) were found less important. The most computationally expensive off-diagonal quartic energy derivatives involving four different coordinates provided a negligible contribution. The vibrational corrections of NMR shifts were small and yielded a convincing improvement only for very accurate wave function calculations. For the indirect spin-spin coupling constants the averaging significantly improved already the equilibrium values obtained at the density functional theory level. Both first and complete second shielding derivatives were found important for the shift corrections, while for the J-coupling constants the vibrational parts were dominated by the diagonal second derivatives. The vibrational corrections were also applied to some isotopic effects, where the corrected values reasonably well reproduced the experiment, but only if a full second-order expansion of the NMR parameters was included. Contributions of individual vibrational modes for the averaging are discussed. Similar behavior was found for the methane derivatives, and for the larger and polar molecules. The vibrational averaging thus facilitates interpretation of previous experimental results and suggests that it can make future molecular structural studies more reliable. Because of the lengthy numerical differentiation required to compute the NMR parameter derivatives their analytical implementation in future quantum chemistry packages is desirable.

Thermochemical and kinetic analysis on the reactions of O2 with products from OH addition to isobutene, 2-hydroxy-1,1-dimethylethyl, and 2-hydroxy-2-methylpropyl radicals: HO2 formation from oxidation of neopentane, Part II.

PubMed

Sun, Hongyan; Bozzelli, Joseph W; Law, Chung K

2007-06-14

Unimolecular dissociation of a neopentyl radical to isobutene and methyl radical is competitive with the neopentyl association with O2 ((3)Sigma(g)-) in thermal oxidative systems. Furthermore, both isobutene and the OH radical are important primary products from the reactions of neopentyl with O2. Consequently, the reactions of O2 with the 2-hydroxy-1,1-dimethylethyl and 2-hydroxy-2-methylpropyl radicals resulting from the OH addition to isobutene are important to understanding the oxidation of neopentane and other branched hydrocarbons. Reactions that correspond to the association of radical adducts with O2((3)Sigma(g)-) involve chemically activated peroxy intermediates, which can isomerize and react to form one of several products before stabilization. The above reaction systems were analyzed with ab initio and density functional calculations to evaluate the thermochemistry, reaction paths, and kinetics that are important in neopentyl radical oxidation. The stationary points of potential energy surfaces were analyzed based on the enthalpies calculated at the CBS-Q level. The entropies, S(degrees)298, and heat capacities, C(p)(T), (0

Apatite-Melt Partitioning of Volatiles in Basaltic Systems: Implications for Determining Volatile Abundances in Planetary Bodies from Apatite

NASA Technical Reports Server (NTRS)

McCubbin, F. M.

2017-01-01

Apatite [Ca5(PO4)3(F,Cl,OH)] is present in a wide range of planetary materials, and due to the presence of volatiles within its crystal structure (X-site), many recent studies have attempted to use apatite to constrain the volatile contents of planetary magmas and mantle sources [i.e., 1]. Experimental studies have investigated the apatite-melt partitioning behavior of F, Cl, and OH in basaltic systems [e.g., 2- 3], reporting that apatite-melt partitioning of volatiles is best described as exchange equilibria similar to Fe-Mg partitioning between olivine and silicate melt. However, exchange coefficients may vary as a function of temperature, pressure, melt composition, and/or oxygen fugacity. Furthermore, exchange coefficients may vary in portions of apatite compositional space where F, Cl, and OH do not mix ideally in apatite [3]. In these regions of ternary space, we anticipate that crystal chemistry could influence partitioning behavior. Consequently, we conducted experiments to investigate the effect of apatite crystal chemistry on apatite-melt partitioning of F, Cl, and OH.

Application of controller partitioning optimization procedure to integrated flight/propulsion control design for a STOVL aircraft

NASA Technical Reports Server (NTRS)

Garg, Sanjay; Schmidt, Phillip H.

1993-01-01

A parameter optimization framework has earlier been developed to solve the problem of partitioning a centralized controller into a decentralized, hierarchical structure suitable for integrated flight/propulsion control implementation. This paper presents results from the application of the controller partitioning optimization procedure to IFPC design for a Short Take-Off and Vertical Landing (STOVL) aircraft in transition flight. The controller partitioning problem and the parameter optimization algorithm are briefly described. Insight is provided into choosing various 'user' selected parameters in the optimization cost function such that the resulting optimized subcontrollers will meet the characteristics of the centralized controller that are crucial to achieving the desired closed-loop performance and robustness, while maintaining the desired subcontroller structure constraints that are crucial for IFPC implementation. The optimization procedure is shown to improve upon the initial partitioned subcontrollers and lead to performance comparable to that achieved with the centralized controller. This application also provides insight into the issues that should be addressed at the centralized control design level in order to obtain implementable partitioned subcontrollers.

Responses of the Acutely Injured Spinal Cord to Vibration that Simulates Transport in Helicopters or Mine-Resistant Ambush-Protected Vehicles.

PubMed

Streijger, Femke; Lee, Jae H T; Manouchehri, Neda; Melnyk, Angela D; Chak, Jason; Tigchelaar, Seth; So, Kitty; Okon, Elena B; Jiang, Shudong; Kinsler, Rachel; Barazanji, Khalid; Cripton, Peter A; Kwon, Brian K

2016-12-15

In the military environment, injured soldiers undergoing medical evacuation via helicopter or mine-resistant ambush-protected vehicle (MRAP) are subjected to vibration and shock inherent to the transport vehicle. We conducted the present study to assess the consequences of such vibration on the acutely injured spinal cord. We used a porcine model of spinal cord injury (SCI). After a T10 contusion-compression injury, animals were subjected to 1) no vibration (n = 7-8), 2) whole body vibration at frequencies and amplitudes simulating helicopter transport (n = 8), or 3) whole body vibration simulating ground transportation in an MRAP ambulance (n = 7). Hindlimb locomotor function (using Porcine Thoracic Injury Behavior Scale [PTIBS]), Eriochrome Cyanine histochemistry and biochemical analysis of inflammatory and neural damage markers were analyzed. Cerebrospinal fluid (CSF) expression levels for monocyte chemoattractant protein-1 (MCP-1), interleukin (IL)-6, IL-8, and glial fibrillary acidic protein (GFAP) were similar between the helicopter or MRAP group and the unvibrated controls. Spared white/gray matter tended to be lower in the MRAP-vibrated animals than in the unvibrated controls, especially rostral to the epicenter. However, spared white/gray matter in the helicopter-vibrated group appeared normal. Although there was a relationship between the extent of sparing and the extent of locomotor recovery, no significant differences were found in PTIBS scores between the groups. In summary, exposures to vibration in the context of ground (MRAP) or aeromedical (helicopter) transportation did not significantly impair functional outcome in our large animal model of SCI. However, MRAP vibration was associated with increased tissue damage around the injury site, warranting caution around exposure to vehicle vibration acutely after SCI.

Human annoyance, acceptability and concern as responses to vibration from the construction of Light Rapid Transit lines in residential environments.

PubMed

Wong-McSweeney, D; Woodcock, J S; Peris, E; Waddington, D C; Moorhouse, A T; Redel-Macías, M D

2016-10-15

The aim of this paper is to investigate the use of different self-reported measures for assessing the human response to environmental vibration from the construction of an urban LRT (Light Rapid Transit) system. The human response to environmental stressors such as vibration and noise is often expressed in terms of exposure-response relationships that describe annoyance as a function of the magnitude of the vibration. These relationships are often the basis of noise and vibration policy and the setting of limit values. This paper examines measures other than annoyance by expressing exposure-response relationships for vibration in terms of self-reported concern about property damage and acceptability. The exposure-response relationships for concern about property damage and for acceptability are then compared with those for annoyance. It is shown that concern about property damage occurs at vibration levels well below those where there is any risk of damage. Earlier research indicated that concern for damage is an important moderator of the annoyance induced. Acceptability, on the other hand, might be influenced by both annoyance and concern, as well as by other considerations. It is concluded that exposure-response relationships expressing acceptability as a function of vibration exposure could usefully complement existing relationships for annoyance in future policy decisions regarding environmental vibration. The results presented in this paper are derived from data collected through a socio-vibration survey (N=321) conducted for the construction of an urban LRT in the United Kingdom. Copyright © 2016. Published by Elsevier B.V.

Dose-response relationship between hand-transmitted vibration and hand-arm vibration syndrome in a tropical environment.

PubMed

Su, Anselm Ting; Maeda, Setsuo; Fukumoto, Jin; Darus, Azlan; Hoe, Victor C W; Miyai, Nobuyuki; Isahak, Marzuki; Takemura, Shigeki; Bulgiba, Awang; Yoshimasu, Kouichi; Miyashita, Kazuhisa

2013-07-01

The dose-response relationship for hand-transmitted vibration has been investigated extensively in temperate environments. Since the clinical features of hand-arm vibration syndrome (HAVS) differ between the temperate and tropical environment, we conducted this study to investigate the dose-response relationship of HAVS in a tropical environment. A total of 173 male construction, forestry and automobile manufacturing plant workers in Malaysia were recruited into this study between August 2011 and 2012. The participants were interviewed for history of vibration exposure and HAVS symptoms, followed by hand functions evaluation and vibration measurement. Three types of vibration doses-lifetime vibration dose (LVD), total operating time (TOT) and cumulative exposure index (CEI)-were calculated and its log values were regressed against the symptoms of HAVS. The correlation between each vibration exposure dose and the hand function evaluation results was obtained. The adjusted prevalence ratio for finger tingling and numbness was 3.34 (95% CI 1.27 to 8.98) for subjects with lnLVD≥20 ln m(2) s(-4) against those <16 ln m(2) s(-4). Similar dose-response pattern was found for CEI but not for TOT. No subject reported white finger. The prevalence of finger coldness did not increase with any of the vibration doses. Vibrotactile perception thresholds correlated moderately with lnLVD and lnCEI. The dose-response relationship of HAVS in a tropical environment is valid for finger tingling and numbness. The LVD and CEI are more useful than TOT when evaluating the dose-response pattern of a heterogeneous group of vibratory tools workers.

Development of new vibration energy flow analysis software and its applications to vehicle systems

NASA Astrophysics Data System (ADS)

Kim, D.-J.; Hong, S.-Y.; Park, Y.-H.

2005-09-01

The Energy flow analysis (EFA) offers very promising results in predicting the noise and vibration responses of system structures in medium-to-high frequency ranges. We have developed the Energy flow finite element method (EFFEM) based software, EFADSC++ R4, for the vibration analysis. The software can analyze the system structures composed of beam, plate, spring-damper, rigid body elements and many other components developed, and has many useful functions in analysis. For convenient use of the software, the main functions of the whole software are modularized into translator, model-converter, and solver. The translator module makes it possible to use finite element (FE) model for the vibration analysis. The model-converter module changes FE model into energy flow finite element (EFFE) model, and generates joint elements to cover the vibrational attenuation in the complex structures composed of various elements and can solve the joint element equations by using the wave tra! nsmission approach very quickly. The solver module supports the various direct and iterative solvers for multi-DOF structures. The predictions of vibration for real vehicles by using the developed software were performed successfully.

Biogeochemical and Ecomorphological Niche Segregation of Mediterranean Woody Species along a Local Gradient.

PubMed

de la Riva, Enrique G; Marañón, Teodoro; Violle, Cyrille; Villar, Rafael; Pérez-Ramos, Ignacio M

2017-01-01

According with niche theory the species are specialized in different ecological niches, being able to coexist as result of a differential use of resources. In this context, the biogeochemical niche hypothesis proposes that species have an optimal elemental composition which results from the link between the chemical and morphological traits for the optimum plant functioning. Thus, and attending to the limiting similarity concept, different elemental composition and plant structure among co-occurring species may reduce competition, promoting different functional niches. Different functional habits associated with leaf life-span or growth forms are associated with different strategies for resource uptake, which could promote niche partitioning. In the present study, based on the biogeochemical niche concept and the use of resources in different proportions, we have focused on leaf traits (morphological and chemical) associated with resource uptake, and explored the niche partitioning among functional habits: leaf life-span (deciduous, evergreen, and semideciduous) and growth (tree, shrub, and arborescent-shrub). To this end, we have quantified the hypervolume of the leaf functional trait space (both structure and chemical composition) in a sample of 45 Mediterranean woody species from Sierra Morena Mountains (Spain) growing along a local soil resource gradient. Our results show consistent variation in functional space for woody communities distributed along the environmental gradient. Thus, communities dominated by deciduous trees with faster growth and a predominant acquisitive strategy were characteristic of bottom forests and showed highest leaf biogeochemical space. While semideciduous shrubs and evergreen (arborescent, trees) species, characterized by a conservative strategy, dominated ridge forests and showed smaller functional space. In addition, within each topographical zone or environment type, the foliar biogeochemical niche partitioning would underlie the species ability to coexist by diverging on leaf nutrient composition and resource uptake. Lower niche overlap among functional habits were found, which support that different growth forms and leaf life-habits may facilitate the coexistence of the woody species and niche partitioning along and within the gradient.

Pressures in the human cochlea during bone conduction

NASA Astrophysics Data System (ADS)

Stieger, Christof; Farahmand, Rosemary B.; Page, Brent F.; Roushan, Kourosh; Merchant, Julie P.; Abur, Defne; Rosowski, John J.; Nakajima, Hideko Heidi

2015-12-01

The mechanisms of bone conduction (BC) hearing, which is important in diagnosis and treatment of hearing loss, are poorly understood, thus limiting use of BC. Recently, information gained by intracochlear pressure measurements has revealed that the mechanisms of sound transmission that drive pressure differences across the cochlear partition are different for air conduction (AC) than for round-window stimulation. Presently we are utilizing these pressure measurement techniques in fresh human cadaveric preparations to improve our understanding of sound transmission during BC. We have modified our technique of intracochlear pressure measurements for the special requirements of studying BC, as bone vibration poses challenges for making these measurements. Fiberoptic pressure sensors were inserted through cochleostomies in both scalae at the base of the cochlea. The cochleostomies were then tightly sealed with the sensors in place to prevent air and fluid leaks, and the sensors were firmly secured to ensure uniform vibrations of the sensors and surrounding bone of the cochlea. The velocity of the stapes, round window and cochlear promontory were each measured with laser Doppler vibrometry simultaneous to the intracochlear pressure measurements. To understand the contribution of middle-ear inertia, the incudo-stapedial joint was severed. Subsequently, the stapes footplate was fixed (similar to the consequence of otosclerosis) to determine the effect of removing the mobility of the oval window. BC stimulation resulted in pressure in scala vestibuli that was significantly higher than in scala tympani, such that the differential pressure across the partition - the cochlear drive input - was similar to scala vestibuli pressure (and overall, similar to the relationship found during AC but different than during round-window stimulation). After removing the inertial mass of the middle ear, with only the stapes attached to the flexible oval window, all pressures dropped similarly (10 dB). Fixing the oval window resulted in further drop of all pressures (10 dB more). These decreases in pressure occurred around 1-4 kHz, consistent with clinical observations of Carhart's notch.

Transdermal permeation of drugs with differing lipophilicity: Effect of penetration enhancer camphor.

PubMed

Xie, Feng; Chai, Jia-Ke; Hu, Quan; Yu, Yong-Hui; Ma, Li; Liu, Ling-Ying; Zhang, Xu-Long; Li, Bai-Ling; Zhang, Dong-Hai

2016-06-30

The aim of the present study was to investigate the potential application of (+)-camphor as a penetration enhancer for the transdermal delivery of drugs with differing lipophilicity. The skin irritation of camphor was evaluated by in vitro cytotoxicity assays and in vivo transdermal water loss (TEWL) measurements. A series of model drugs with a wide span of lipophilicity (logP value ranging from 3.80 to -0.95), namely indometacin, lidocaine, aspirin, antipyrine, tegafur and 5-fluorouracil, were tested using in vitro transdermal permeation experiments to assess the penetration-enhancing profile of camphor. Meanwhile, the in vivo skin microdialysis was carried out to further investigate the enhancing effect of camphor on the lipophilic and hydrophilic model drugs (i.e. lidocaine and tegafur). SC (stratum corneum)/vehicle partition coefficient and Fourier transform infrared spectroscopy (FTIR) were performed to probe the regulation action of camphor in the skin permeability barrier. It was found that camphor produced a relatively low skin irritation, compared with the frequently-used and standard penetration enhancer laurocapram. In vitro skin permeation studies showed that camphor could significantly facilitate the transdermal absorption of model drugs with differing lipophilicity, and the penetration-enhancing activities were in a parabola curve going downwards with the drug logP values, which displayed the optimal penetration-enhancing efficiency for the weak lipophilic or hydrophilic drugs (an estimated logP value of 0). In vivo skin microdialysis showed that camphor had a similar penetration behavior on transdermal absorption of model drugs. Meanwhile, the partition of lipophilic drugs into SC was increased after treatment with camphor, and camphor also produced a shift of CH2 vibration of SC lipid to higher wavenumbers and decreased the peak area of the CH2 vibration, probably resulting in the alteration of the skin permeability barrier. This suggests that camphor might be a safe and effective penetration enhancer for transdermal drug delivery. Copyright © 2016 Elsevier B.V. All rights reserved.

Cumulative Brain Injury from Motor Vehicle-Induced Whole-Body Vibration and Prevention by Human Apolipoprotein A-I Molecule Mimetic (4F) Peptide (an Apo A-I Mimetic).

PubMed

Yan, Ji-Geng; Zhang, Lin-ling; Agresti, Michael; Yan, Yuhui; LoGiudice, John; Sanger, James R; Matloub, Hani S; Pritchard, Kirkwood A; Jaradeh, Safwan S; Havlik, Robert

2015-12-01

Insidious cumulative brain injury from motor vehicle-induced whole-body vibration (MV-WBV) has not yet been studied. The objective of the present study is to validate whether whole-body vibration for long periods causes cumulative brain injury and impairment of the cerebral function. We also explored a preventive method for MV-WBV injury. A study simulating whole-body vibration was conducted in 72 male Sprague-Dawley rats divided into 9 groups (N = 8): (1) 2-week normal control; (2) 2-week sham control (in the tube without vibration); (3) 2-week vibration (exposed to whole-body vibration at 30 Hz and .5 G acceleration for 4 hours/day, 5 days/week for 2 weeks; vibration parameters in the present study are similar to the most common driving conditions); (4) 4-week sham control; (5) 4-week vibration; (6) 4-week vibration with human apolipoprotein A-I molecule mimetic (4F)-preconditioning; (7) 8-week sham control; (8) 8-week vibration; and (9) 8-week 4F-preconditioning group. All the rats were evaluated by behavioral, physiological, and histological studies of the brain. Brain injury from vibration is a cumulative process starting with cerebral vasoconstriction, squeezing of the endothelial cells, increased free radicals, decreased nitric oxide, insufficient blood supply to the brain, and repeated reperfusion injury to brain neurons. In the 8-week vibration group, which indicated chronic brain edema, shrunken neuron numbers increased and whole neurons atrophied, which strongly correlated with neural functional impairment. There was no prominent brain neuronal injury in the 4F groups. The present study demonstrated cumulative brain injury from MV-WBV and validated the preventive effects of 4F preconditioning. Copyright © 2015 National Stroke Association. All rights reserved.

Effects of mechanical vibration on proliferation and osteogenic differentiation of human periodontal ligament stem cells.

PubMed

Zhang, Chunxiang; Li, Ji; Zhang, Linkun; Zhou, Yi; Hou, Weiwei; Quan, Huixin; Li, Xiaoyu; Chen, Yangxi; Yu, Haiyang

2012-10-01

Paradental tissues (alveolar bone, periodontal ligament (PDL), and gingiva) have the capacity to adapt to their functional environment. The principal cellular elements of the PDL play an important role in normal function, regeneration of periodontal tissue and in orthodontic treatment. Recently, several studies have shown that low-magnitude, high-frequency (LMHF) mechanical vibration can positively influence bone homeostasis; however, the mechanism and optimal conditions for LMHF mechanical vibration have not been elucidated. It has been speculated that LMHF mechanical vibration stimulations have a favourable influence on osteocytes, osteoblasts and their precursors, thereby enhancing the expression of osteoblastic genes involved in bone formation and remodelling. The objective of this study was to test the effect of LMHF mechanical vibration on proliferation and osteogenic differentiation of human PDL stem cells (PDLSCs). Human PDLSCs were isolated from premolar teeth and randomized into vibration (magnitude: 0.3g; frequency: 10-180 Hz; 30 min/24h) and static cultures. The effect of vibration on PDLSC proliferation, differentiation and osteogenic potential was assessed at the genetic and protein level. After LMHF mechanical vibration, PDLSC proliferation was decreased; however, this was accompanied by increased markers of osteogenesis in a frequency-dependent manner. Specifically, alkaline phosphatase activity gradually increased with the frequency of vibration, to a peak at 50 Hz, and the level of osteocalcin was significantly higher than control following vibration at 40 Hz, 50 Hz, 60 Hz, 90 Hz and 120 Hz. Levels of Col-I, Runx2 and Osterix were significantly increased by LMHF mechanical vibration at frequencies of 40 Hz and 50 Hz. Our data demonstrates that LMHF mechanical vibration promotes PDLSC osteogenic differentiation and implies the existence of a frequency-dependent effect of vibration on determining PDLSC commitment to the osteoblast lineage. Copyright © 2012 Elsevier Ltd. All rights reserved.

Investigation of free vibration analysis of functionally graded annular piezoelectric plate using COMSOL

NASA Astrophysics Data System (ADS)

Sharma, Trivendra Kumar; Parashar, Sandeep Kumar

2018-05-01

In the present age functionally graded piezoelectric materials (FGPM) are increasingly being used as actuators and sensors. In spite of the fact that the piezoelectric coupling coefficient for shear d15 has much higher value in comparison to d31 or d33, it is far less utilized for the applications due to complex nature of the shear induced vibrations. In this work three dimensional free vibration analysis of functionally graded piezoelectric material annular plates with free-free boundary conditions is presented. The annular FGPM plate is polarized along the radial direction while the electric field is applied along the thickness direction inducing flexural vibrations of the plate due to d15 effect of functionally graded piezoelectric materials. The material properties are assumed to have a power law variation along the thickness. COMSOL Multiphysics is used to obtain the natural frequencies and modeshapes. Detailed numerical study is performed to ascertain the effect of variation in power law index and various geometrical parameters. The results presented shall be helpful in optimizing the existing applications and developing the new ones utilizing the FGPM annular plates.

Accurate potential energy, dipole moment curves, and lifetimes of vibrational states of heteronuclear alkali dimers

DOE Office of Scientific and Technical Information (OSTI.GOV)

Fedorov, Dmitry A.; Varganov, Sergey A., E-mail: svarganov@unr.edu; Derevianko, Andrei

2014-05-14

We calculate the potential energy curves, the permanent dipole moment curves, and the lifetimes of the ground and excited vibrational states of the heteronuclear alkali dimers XY (X, Y = Li, Na, K, Rb, Cs) in the X{sup 1}Σ{sup +} electronic state using the coupled cluster with singles doubles and triples method. All-electron quadruple-ζ basis sets with additional core functions are used for Li and Na, and small-core relativistic effective core potentials with quadruple-ζ quality basis sets are used for K, Rb, and Cs. The inclusion of the coupled cluster non-perturbative triple excitations is shown to be crucial for obtainingmore » the accurate potential energy curves. A large one-electron basis set with additional core functions is needed for the accurate prediction of permanent dipole moments. The dissociation energies are overestimated by only 14 cm{sup −1} for LiNa and by no more than 114 cm{sup −1} for the other molecules. The discrepancies between the experimental and calculated harmonic vibrational frequencies are less than 1.7 cm{sup −1}, and the discrepancies for the anharmonic correction are less than 0.1 cm{sup −1}. We show that correlation between atomic electronegativity differences and permanent dipole moment of heteronuclear alkali dimers is not perfect. To obtain the vibrational energies and wave functions the vibrational Schrödinger equation is solved with the B-spline basis set method. The transition dipole moments between all vibrational states, the Einstein coefficients, and the lifetimes of the vibrational states are calculated. We analyze the decay rates of the vibrational states in terms of spontaneous emission, and stimulated emission and absorption induced by black body radiation. In all studied heteronuclear alkali dimers the ground vibrational states have much longer lifetimes than any excited states.« less

Using frequency response functions to manage image degradation from equipment vibration in the Daniel K. Inouye Solar Telescope

NASA Astrophysics Data System (ADS)

McBride, William R.; McBride, Daniel R.

2016-08-01

The Daniel K Inouye Solar Telescope (DKIST) will be the largest solar telescope in the world, providing a significant increase in the resolution of solar data available to the scientific community. Vibration mitigation is critical in long focal-length telescopes such as the Inouye Solar Telescope, especially when adaptive optics are employed to correct for atmospheric seeing. For this reason, a vibration error budget has been implemented. Initially, the FRFs for the various mounting points of ancillary equipment were estimated using the finite element analysis (FEA) of the telescope structures. FEA analysis is well documented and understood; the focus of this paper is on the methods involved in estimating a set of experimental (measured) transfer functions of the as-built telescope structure for the purpose of vibration management. Techniques to measure low-frequency single-input-single-output (SISO) frequency response functions (FRF) between vibration source locations and image motion on the focal plane are described. The measurement equipment includes an instrumented inertial-mass shaker capable of operation down to 4 Hz along with seismic accelerometers. The measurement of vibration at frequencies below 10 Hz with good signal-to-noise ratio (SNR) requires several noise reduction techniques including high-performance windows, noise-averaging, tracking filters, and spectral estimation. These signal-processing techniques are described in detail.

Detection of Atmospheric Carbon Dioxide from a Shuttle-Borne Lidar.

DTIC Science & Technology

1982-12-01

d, e_! *Pnl * cooling of the stratosphere. This will occur due to absorp- tion of the earth’s infrared radiation by CO2, and subse- quent emission of...and four vibrational modes. The available energy bands are a function of three vibrational quantum numbers describing the four vibrational modes: 1...insufficient to describe the energy levels based solely on three vibrational quantum numbers, and the rotational quantum number (J). Two additional .".,. 8

From creation and annihilation operators to statistics

NASA Astrophysics Data System (ADS)

Hoyuelos, M.

2018-01-01

A procedure to derive the partition function of non-interacting particles with exotic or intermediate statistics is presented. The partition function is directly related to the associated creation and annihilation operators that obey some specific commutation or anti-commutation relations. The cases of Gentile statistics, quons, Polychronakos statistics, and ewkons are considered. Ewkons statistics was recently derived from the assumption of free diffusion in energy space (Hoyuelos and Sisterna, 2016); an ideal gas of ewkons has negative pressure, a feature that makes them suitable for the description of dark energy.

Effects of Achilles tendon vibration, surface and visual conditions on lower leg electromyography in young adults with and without recurrent ankle sprains.

PubMed

Lubetzky, Anat V; Price, Robert; McCoy, Sarah W

2016-07-01

Functional ankle instability is associated with decreased ankle muscle function. Compliant surfaces and eyes-closed training are commonly used for rehabilitation and prevention of ankle sprains. Brief Achilles tendon vibration is commonly used in the study of postural control. To test the level of activation of tibialis anterior (TIB) and fibularis longus (FIB), bilateral Achilles tendon vibration was applied for the middle 20 s in a series of 60-s trials, when 10 healthy young adults and 10 adults with history of repeated ankle sprains were standing bipedal: on floor, on memory foam, or on a Both Sides Up (BOSU) ball, with eyes open, and on floor and foam with eyes closed. Differences in Integrated surface electromyography (IEMG) of TIB and FIB were significant for both groups pre, during, and post vibration (Friedman Tests, p < 0.001 for all). In both groups, the highest IEMG for TIB was obtained during vibration when standing on foam with eyes closed, whereas the highest IEMG for FIB was obtained during vibration when standing on the BOSU. Bipedal stance on BOSU and brief Achilles tendon vibration may be a useful intervention when a session's goal is to facilitate lower leg muscles activation. Future research should explore training effects as well as the effect of FIB tendon vibration. Copyright © 2016 Elsevier Ltd. All rights reserved.

Input Shaping to Reduce Solar Array Structural Vibrations

NASA Technical Reports Server (NTRS)

Doherty, Michael J.; Tolson, Robert J.

1998-01-01

Structural vibrations induced by actuators can be minimized using input shaping. Input shaping is a feedforward method in which actuator commands are convolved with shaping functions to yield a shaped set of commands. These commands are designed to perform the maneuver while minimizing the residual structural vibration. In this report, input shaping is extended to stepper motor actuators. As a demonstration, an input-shaping technique based on pole-zero cancellation was used to modify the Solar Array Drive Assembly (SADA) actuator commands for the Lewis satellite. A series of impulses were calculated as the ideal SADA output for vibration control. These impulses were then discretized for use by the SADA stepper motor actuator and simulated actuator outputs were used to calculate the structural response. The effectiveness of input shaping is limited by the accuracy of the knowledge of the modal frequencies. Assuming perfect knowledge resulted in significant vibration reduction. Errors of 10% in the modal frequencies caused notably higher levels of vibration. Controller robustness was improved by incorporating additional zeros in the shaping function. The additional zeros did not require increased performance from the actuator. Despite the identification errors, the resulting feedforward controller reduced residual vibrations to the level of the exactly modeled input shaper and well below the baseline cases. These results could be easily applied to many other vibration-sensitive applications involving stepper motor actuators.

Effect of whole-body vibration exercise in a sitting position prior to therapy on muscle tone and upper extremity function in stroke patients.

PubMed

Boo, Jung-A; Moon, Sang-Hyun; Lee, Sun-Min; Choi, Jung-Hyun; Park, Si-Eun

2016-01-01

[Purpose] The purpose of this study was to determine the effect of whole-body vibration exercise in a sitting position prior to therapy in stroke patients. [Subjects and Methods] Fourteen chronic stroke patients were included in this study. Prior to occupational therapy, whole-body exercise was performed for 10 minutes, 5 times per week, for a total of 8 weeks. Muscle tone and upper extremity function were measured. The Modified Ashworth Scale (MAS) was used to measure muscle tone, and the Manual Function Test (MFT) and Fugl-Meyer Assessment scale (FugM) were used to measure upper extremity function. [Results] MAS score was significantly decreased, and MFT and FugM were significantly increased. [Conclusion] These results indicate that whole-body vibration exercise in a sitting position prior to therapy had a positive effect on muscle tone, and upper extremity function in stroke patients.

Production, Delivery and Application of Vibration Energy in Healthcare

NASA Astrophysics Data System (ADS)

Abundo, Paolo; Trombetta, Chiara; Foti, Calogero; Rosato, Nicola

2011-02-01

In Rehabilitation Medicine therapeutic application of vibration energy in specific clinical treatments and in sport rehabilitation is being affirmed more and more.Vibration exposure can have positive or negative effects on the human body depending on the features and time of the characterizing wave. The human body is constantly subjected to different kinds of vibrations, inducing bones and muscles to actively modify their structure and metabolism in order to fulfill the required functions. Like every other machine, the body supports only certain vibration energy levels over which long term impairments can be recognized. As shown in literature anyway, short periods of vibration exposure and specific frequency values can determine positive adjustments.

Environmental and spatial drivers of taxonomic, functional, and phylogenetic characteristics of bat communities in human-modified landscapes.

PubMed

Cisneros, Laura M; Fagan, Matthew E; Willig, Michael R

2016-01-01

Assembly of species into communities following human disturbance (e.g., deforestation, fragmentation) may be governed by spatial (e.g., dispersal) or environmental (e.g., niche partitioning) mechanisms. Variation partitioning has been used to broadly disentangle spatial and environmental mechanisms, and approaches utilizing functional and phylogenetic characteristics of communities have been implemented to determine the relative importance of particular environmental (or niche-based) mechanisms. Nonetheless, few studies have integrated these quantitative approaches to comprehensively assess the relative importance of particular structuring processes. We employed a novel variation partitioning approach to evaluate the relative importance of particular spatial and environmental drivers of taxonomic, functional, and phylogenetic aspects of bat communities in a human-modified landscape in Costa Rica. Specifically, we estimated the amount of variation in species composition (taxonomic structure) and in two aspects of functional and phylogenetic structure (i.e., composition and dispersion) along a forest loss and fragmentation gradient that are uniquely explained by landscape characteristics (i.e., environment) or space to assess the importance of competing mechanisms. The unique effects of space on taxonomic, functional and phylogenetic structure were consistently small. In contrast, landscape characteristics (i.e., environment) played an appreciable role in structuring bat communities. Spatially-structured landscape characteristics explained 84% of the variation in functional or phylogenetic dispersion, and the unique effects of landscape characteristics significantly explained 14% of the variation in species composition. Furthermore, variation in bat community structure was primarily due to differences in dispersion of species within functional or phylogenetic space along the gradient, rather than due to differences in functional or phylogenetic composition. Variation among bat communities was related to environmental mechanisms, especially niche-based (i.e., environmental) processes, rather than spatial mechanisms. High variation in functional or phylogenetic dispersion, as opposed to functional or phylogenetic composition, suggests that loss or gain of niche space is driving the progressive loss or gain of species with particular traits from communities along the human-modified gradient. Thus, environmental characteristics associated with landscape structure influence functional or phylogenetic aspects of bat communities by effectively altering the ways in which species partition niche space.

Environmental and spatial drivers of taxonomic, functional, and phylogenetic characteristics of bat communities in human-modified landscapes

PubMed Central

Fagan, Matthew E.; Willig, Michael R.

2016-01-01

Background Assembly of species into communities following human disturbance (e.g., deforestation, fragmentation) may be governed by spatial (e.g., dispersal) or environmental (e.g., niche partitioning) mechanisms. Variation partitioning has been used to broadly disentangle spatial and environmental mechanisms, and approaches utilizing functional and phylogenetic characteristics of communities have been implemented to determine the relative importance of particular environmental (or niche-based) mechanisms. Nonetheless, few studies have integrated these quantitative approaches to comprehensively assess the relative importance of particular structuring processes. Methods We employed a novel variation partitioning approach to evaluate the relative importance of particular spatial and environmental drivers of taxonomic, functional, and phylogenetic aspects of bat communities in a human-modified landscape in Costa Rica. Specifically, we estimated the amount of variation in species composition (taxonomic structure) and in two aspects of functional and phylogenetic structure (i.e., composition and dispersion) along a forest loss and fragmentation gradient that are uniquely explained by landscape characteristics (i.e., environment) or space to assess the importance of competing mechanisms. Results The unique effects of space on taxonomic, functional and phylogenetic structure were consistently small. In contrast, landscape characteristics (i.e., environment) played an appreciable role in structuring bat communities. Spatially-structured landscape characteristics explained 84% of the variation in functional or phylogenetic dispersion, and the unique effects of landscape characteristics significantly explained 14% of the variation in species composition. Furthermore, variation in bat community structure was primarily due to differences in dispersion of species within functional or phylogenetic space along the gradient, rather than due to differences in functional or phylogenetic composition. Discussion Variation among bat communities was related to environmental mechanisms, especially niche-based (i.e., environmental) processes, rather than spatial mechanisms. High variation in functional or phylogenetic dispersion, as opposed to functional or phylogenetic composition, suggests that loss or gain of niche space is driving the progressive loss or gain of species with particular traits from communities along the human-modified gradient. Thus, environmental characteristics associated with landscape structure influence functional or phylogenetic aspects of bat communities by effectively altering the ways in which species partition niche space. PMID:27761338

Vibration characteristics of OH-58A helicopter main rotor transmission

NASA Technical Reports Server (NTRS)

Lewicki, David G.; Coy, John J.

1987-01-01

Experimental vibration tests covering a range of torque and speed conditions were performed on the OH-58A helicopter main rotor transmission at the NASA Lewis Research Center. Signals from accelerometers located on the transmission housing were analyzed by using Fourier spectra, power spectral density functions, and averaging techniques. Most peaks of the Fourier spectra occurred at the spiral bevel and planetary gear mesh harmonics. The highest level of vibration occurred at the spiral bevel meshing frequency. Transmission speed and vibration measurement location had a significant effect on measured vibration; transmission torque and measurement direction had a small effect.

Excited-state lifetimes of far-infrared collective modes in proteins.

PubMed

Xie, Aihua; van der Meer, Alexander F G; Austin, Robert H

2002-01-07

Vibrational excitations of low frequency collective modes are essential for functionally important conformational transitions in proteins. Here we report the first direct measurement on the lifetime of vibrational excitations of the collective modes at 87 microm (115 cm(-1)) in bacteriorhodopsin, a transmembrane protein. The data show that these modes have extremely long lifetime of vibrational excitations, over 500 ps, accommodating 1500 vibrations. We suggest that there is a connection between this relatively slow anharmonic relaxation rate of approximately 10(9) sec(-1) and the similar observed rate of conformational transitions in proteins, which require multilevel vibrational excitations.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anderson, Brian B.; Kirkegaard, Marie C.; Miskowiec, Andrew J.

Uranyl fluoride (UO 2F 2) is a hygroscopic powder with two main structural phases: an anhydrous crystal and a partially hydrated crystal of the same R¯3m symmetry. The formally closed-shell electron structure of anhydrous UO 2F 2 is amenable to density functional theory calculations. We use density functional perturbation theory (DFPT) to calculate the vibrational frequencies of the anhydrous crystal structure and employ complementary inelastic neutron scattering and temperature-dependent Raman scattering to validate those frequencies. As a model closed-shell actinide, we investigated the effect of LDA, GGA, and non-local vdW functionals as well as the spherically-averaged Hubbard +U correction onmore » vibrational frequencies, electronic structure, and geometry of anhydrous UO 2F 2. A particular choice of U eff = 5.5 eV yields the correct U Oyl bond distance and vibrational frequencies for the characteristic Eg and A1g modes that are within the resolution of experiment. Inelastic neutron scattering and Raman scattering suggest a degree of water coupling to the lattice vibrations in the more experimentally accessible partially hydrated UO 2F 2 system, with the symmetric O-U-O stretching vibration shifted approximately 47 cm -1 lower in energy compared to the anhydrous structure. Evidence of water interaction with the uranyl ion is present from a two-peak decomposition of the uranyl stretching vibration in the Raman spectra and anion hydrogen stretching vibrations in the inelastic neutron scattering spectra. A first-order dehydration phase transition temperature is definitively identified to be 125 °C using temperature-dependent Raman scattering.« less

Vibration control of uncertain multiple launch rocket system using radial basis function neural network

NASA Astrophysics Data System (ADS)

Li, Bo; Rui, Xiaoting

2018-01-01

Poor dispersion characteristics of rockets due to the vibration of Multiple Launch Rocket System (MLRS) have always restricted the MLRS development for several decades. Vibration control is a key technique to improve the dispersion characteristics of rockets. For a mechanical system such as MLRS, the major difficulty in designing an appropriate control strategy that can achieve the desired vibration control performance is to guarantee the robustness and stability of the control system under the occurrence of uncertainties and nonlinearities. To approach this problem, a computed torque controller integrated with a radial basis function neural network is proposed to achieve the high-precision vibration control for MLRS. In this paper, the vibration response of a computed torque controlled MLRS is described. The azimuth and elevation mechanisms of the MLRS are driven by permanent magnet synchronous motors and supposed to be rigid. First, the dynamic model of motor-mechanism coupling system is established using Lagrange method and field-oriented control theory. Then, in order to deal with the nonlinearities, a computed torque controller is designed to control the vibration of the MLRS when it is firing a salvo of rockets. Furthermore, to compensate for the lumped uncertainty due to parametric variations and un-modeled dynamics in the design of the computed torque controller, a radial basis function neural network estimator is developed to adapt the uncertainty based on Lyapunov stability theory. Finally, the simulated results demonstrate the effectiveness of the proposed control system and show that the proposed controller is robust with regard to the uncertainty.

Iron Partitioning in Ferropericlase and Consequences for the Magma Ocean.

NASA Astrophysics Data System (ADS)

Braithwaite, J. W. H.; Stixrude, L. P.; Holmstrom, E.; Pinilla, C.

2016-12-01

The relative buoyancy of crystals and liquid is likely to exert a strong influence on the thermal and chemical evolution of the magma ocean. Theory indicates that liquids approach, but do not exceed the density of iso-chemical crystals in the deep mantle. The partitioning of heavy elements, such as Fe, is therefore likely to control whether crystals sink or float. While some experimental results exist, our knowledge of silicate liquid-crystal element partitioning is still limited in the deep mantle. We have developed a method for computing the Mg-Fe partitioning of Fe in such systems. We have focused initially on ferropericlase, as a relatively simple system where the buoyancy effects of Fe partitioning are likely to be large. The method is based on molecular dynamics driven by density functional theory (spin polarized, PBEsol+U). We compute the free energy of Mg for Fe substitution in simulations of liquid and B1 crystalline phases via adiabatic switching. We investigate the dependence of partitioning on pressure, temperature, and iron concentration. We find that the liquid is denser than the coexisting crystalline phase at all conditions studies. We also find that the high-spin to low-spin transition in the crystal and the liquid, have an important influence on partitioning behavior.

Ab initio and density functional computations of the vibrational spectrum, molecular geometry and some molecular properties of the antidepressant drug sertraline (Zoloft) hydrochloride

NASA Astrophysics Data System (ADS)

Sagdinc, Seda; Kandemirli, Fatma; Bayari, Sevgi Haman

2007-02-01

Sertraline hydrochloride is a highly potent and selective inhibitor of serotonin (5HT). It is a basic compound of pharmaceutical application for antidepressant treatment (brand name: Zoloft). Ab initio and density functional computations of the vibrational (IR) spectrum, the molecular geometry, the atomic charges and polarizabilities were carried out. The infrared spectrum of sertraline is recorded in the solid state. The observed IR wave numbers were analysed in light of the computed vibrational spectrum. On the basis of the comparison between calculated and experimental results and the comparison with related molecules, assignments of fundamental vibrational modes are examined. The X-ray geometry and experimental frequencies are compared with the results of our theoretical calculations.

Method to estimate center of rigidity using vibration recordings

USGS Publications Warehouse

Safak, Erdal; Çelebi, Mehmet

1990-01-01

A method to estimate the center of rigidity of buildings by using vibration recordings is presented. The method is based on the criterion that the coherence of translational motions with the rotational motion is minimum at the center of rigidity. Since the coherence is a function of frequency, a gross but frequency-independent measure of the coherency is defined as the integral of the coherence function over the frequency. The center of rigidity is determined by minimizing this integral. The formulation is given for two-dimensional motions. Two examples are presented for the method; a rectangular building with ambient-vibration recordings, and a triangular building with earthquake-vibration recordings. Although the examples given are for buildings, the method can be applied to any structure with two-dimensional motions.

Modeling of vibrations isolation and arrest by shape memory parts and permanent magnets

NASA Astrophysics Data System (ADS)

Belyaev, Fedor S.; Volkov, Aleksandr E.; Evard, Margarita E.; Vikulenkov, Andrey V.; Uspenskiy, Evgeniy S.

2018-05-01

A vibration protection system under consideration consists of a payload connected to a vibrating housing by shape memory alloy (SMA) slotted springs. To provide an arrest function two permanent magnets are inserted into the system. The slotted SMA elements are preliminary deformed in the martensitic state. Activation of one element by heating initiates force and displacement generation, which provide an arrest of the payload by magnets. The magnets also secure the arrest mode after cooling of the SMA element. Activation of the other element results in uncaging of the payload and switching to the vibration isolation mode. Computer simulations of arrest and uncaging when the housing is quiescent or producing sine-wave displacements were carried out. Functional-mechanical behavior of SMA parts was described by means of a microstructural model.

Experimental Determination of the 1 Sigma(+) State Electric-Dipole-Moment Function of Carbon Monoxide up to a Large Internuclear Separation

NASA Technical Reports Server (NTRS)

Chackerian, C., Jr.; Farreng, R.; Guelachvili, G.; Rossetti, C.; Urban, W.

1984-01-01

Experimental intensity information is combined with numerically obtained vibrational wave functions in a nonlinear least squares fitting procedure to obtain the ground electronic state electric-dipole-moment function of carbon monoxide valid in the range of nuclear oscillation (0.87 to 1.01 A) of about the V = 38th vibrational level. Mechanical anharmonicity intensity factors, H, are computed from this function for delta V + = 1, 2, 3, with or = to 38.

Free vibrations and buckling analysis of laminated plates by oscillatory radial basis functions

NASA Astrophysics Data System (ADS)

Neves, A. M. A.; Ferreira, A. J. M.

2015-12-01

In this paper the free vibrations and buckling analysis of laminated plates is performed using a global meshless method. A refined version of Kant's theorie which accounts for transverse normal stress and through-the-thickness deformation is used. The innovation is the use of oscillatory radial basis functions. Numerical examples are performed and results are presented and compared to available references. Such functions proved to be an alternative to the tradicional nonoscillatory radial basis functions.

Finite-size effects for anisotropic 2D Ising model with various boundary conditions

NASA Astrophysics Data System (ADS)

Izmailian, N. Sh

2012-12-01

We analyze the exact partition function of the anisotropic Ising model on finite M × N rectangular lattices under four different boundary conditions (periodic-periodic (pp), periodic-antiperiodic (pa), antiperiodic-periodic (ap) and antiperiodic-antiperiodic (aa)) obtained by Kaufman (1949 Phys. Rev. 76 1232), Wu and Hu (2002 J. Phys. A: Math. Gen. 35 5189) and Kastening (2002 Phys. Rev. E 66 057103)). We express the partition functions in terms of the partition functions Zα, β(J, k) with (α, β) = (0, 0), (1/2, 0), (0, 1/2) and (1/2, 1/2), J is an interaction coupling and k is an anisotropy parameter. Based on such expressions, we then extend the algorithm of Ivashkevich et al (2002 J. Phys. A: Math. Gen. 35 5543) to derive the exact asymptotic expansion of the logarithm of the partition function for all boundary conditions mentioned above. Our result is f = fbulk + ∑∞p = 0fp(ρ, k)S-p - 1, where f is the free energy of the system, fbulk is the free energy of the bulk, S = MN is the area of the lattice and ρ = M/N is the aspect ratio. All coefficients in this expansion are expressed through analytical functions. We have introduced the effective aspect ratio ρeff = ρ/sinh 2Jc and show that for pp and aa boundary conditions all finite size correction terms are invariant under the transformation ρeff → 1/ρeff. This article is part of ‘Lattice models and integrability’, a special issue of Journal of Physics A: Mathematical and Theoretical in honour of F Y Wu's 80th birthday.

Adventures in Topological Field Theory

NASA Astrophysics Data System (ADS)

Horne, James H.

1990-01-01

This thesis consists of 5 parts. In part I, the topological Yang-Mills theory and the topological sigma model are presented in a superspace formulation. This greatly simplifies the field content of the theories, and makes the Q-invariance more obvious. The Feynman rules for the topological Yang -Mills theory are derived. We calculate the one-loop beta-functions of the topological sigma model in superspace. The lattice version of these theories is presented. The self-duality constraints of both models lead to spectrum doubling. In part II, we show that conformally invariant gravity in three dimensions is equivalent to the Yang-Mills gauge theory of the conformal group in three dimensions, with a Chern-Simons action. This means that conformal gravity is finite and exactly soluble. In part III, we derive the skein relations for the fundamental representations of SO(N), Sp(2n), Su(m| n), and OSp(m| 2n). These relations can be used recursively to calculate the expectation values of Wilson lines in three-dimensional Chern-Simons gauge theory with these gauge groups. A combination of braiding and tying of Wilson lines completely describes the skein relations. In part IV, we show that the k = 1 two dimensional gravity amplitudes at genus 3 agree precisely with the results from intersection theory on moduli space. Predictions for the genus 4 intersection numbers follow from the two dimensional gravity theory. In part V, we discuss the partition function in two dimensional gravity. For the one matrix model at genus 2, we use the partition function to derive a recursion relation. We show that the k = 1 amplitudes completely determine the partition function at arbitrary genus. We present a conjecture for the partition function for the arbitrary topological field theory coupled to topological gravity.

Wireless Network for Measurement of Whole-Body Vibration

PubMed Central

Koenig, Diogo; Chiaramonte, Marilda S.; Balbinot, Alexandre

2008-01-01

This article presents the development of a system integrated to a ZigBee network to measure whole-body vibration. The developed system allows distinguishing human vibrations of almost 400Hz in three axes with acceleration of almost 50g. The tests conducted in the study ensured the correct functioning of the system for the project's purpose. PMID:27879866

The vibrational properties of Chinese fir wood during moisture sorption process

Treesearch

Jiali Jiang; Jianxiong Lu; Zhiyong Cai

2012-01-01

The vibrational properties of Chinese fir (Cunninghamia lanceolata) wood were investigated in this study as a function of changes in moisture content (MC) and grain direction. The dynamic modulus of elasticity (DMOE) and logarithmic decrement σ were examined using a cantilever beam vibration testing apparatus. It was observed that DMOE and 6 of wood vaned...

Vibrationally resolved photoelectron spectra of lower diamondoids: A time-dependent approach

NASA Astrophysics Data System (ADS)

Xiong, Tao; Włodarczyk, Radosław; Gallandi, Lukas; Körzdörfer, Thomas; Saalfrank, Peter

2018-01-01

Vibrationally resolved lowest-energy bands of the photoelectron spectra (PES) of adamantane, diamantane, and urotropine were simulated by a time-dependent correlation function approach within the harmonic approximation. Geometries and normal modes for neutral and cationic molecules were obtained from B3LYP hybrid density functional theory (DFT). It is shown that the simulated spectra reproduce the experimentally observed vibrational finestructure (or its absence) quite well. Origins of the finestructure are discussed and related to recurrences of autocorrelation functions and dominant vibrations. Remaining quantitative and qualitative errors of the DFT-derived PES spectra refer to (i) an overall redshift by ˜0.5 eV and (ii) the absence of satellites in the high-energy region of the spectra. The former error is shown to be due to the neglect of many-body corrections to ordinary Kohn-Sham methods, while the latter has been argued to be due to electron-nuclear couplings beyond the Born-Oppenheimer approximation [Gali et al., Nat. Commun. 7, 11327 (2016)].

The effect of whole body vibration therapy on the physical function of people with type II diabetes mellitus: a systematic review.

PubMed

Zhang BSc, Jiaqi; Zhang, Hongyue; Kan, Laidi; Zhang, Chi; Wang, Pu

2016-09-01

[Purpose] To review and assess the effectiveness of whole body vibration therapy on the physical function of patients with type II diabetes mellitus. [Subjects and Methods] A computerized database search was performed through PubMed, Medline, EMBASE, the Cochrane Central Register of Controlled Trials, the Physiotherapy Evidence Database, and the reference lists of all relevant articles. The methodological quality was evaluated using the Physiotherapy Evidence Database scale. [Results] Five articles (four studies) with a combined study population of 154 patients with type II diabetes qualified for the inclusion criteria. Our review shows that whole body vibration therapy may have a positive impact on the muscle strength and balance of people with type 2 diabetes mellitus, whereas the effect on their mobility is still under discussion. [Conclusion] There was no sufficient evidence to support the premise that whole body vibration therapy is beneficial for the physical function of people with type II diabetes. Larger and higher-quality trials are needed.

Molecular structure and vibrational spectroscopic studies of prothionamide by density functional theory

NASA Astrophysics Data System (ADS)

Yilmaz, A.; Bolukbasi, O.

2016-01-01

Prothionamide (PTH) is the secondary drug used against Mycobacterium tuberculosis bacteria and leprosy. The aim of this work was to investigate the potential energy surface map, anharmonic and harmonic vibrational spectra, NBO analysis and ELF (Electron Localization Function) of the title compound using DFT approach with the B3LYP (Becke, three-parameter, Lee-Yang-Parr) exchange-correlation functional with the 6-31G++(d, p) and the Z3POLX basis sets were employed. In the experimental part of this study, FT-Mid IR, FT-Far IR and FT-Raman spectra of the molecule were recorded in the regions 4000-450 cm-1, 700-30 cm-1 and 4000-100 cm-1 respectively in the solid phase. The comparison between calculated and experimental vibrational spectra (infrared and Raman spectra) and assignments of fundamental vibrational modes were characterized by total energy distribution (TED). Theoretical spectra were seen to be in good agreement with those of the experimental ones.

An efficient sampling approach for variance-based sensitivity analysis based on the law of total variance in the successive intervals without overlapping

NASA Astrophysics Data System (ADS)

Yun, Wanying; Lu, Zhenzhou; Jiang, Xian

2018-06-01

To efficiently execute the variance-based global sensitivity analysis, the law of total variance in the successive intervals without overlapping is proved at first, on which an efficient space-partition sampling-based approach is subsequently proposed in this paper. Through partitioning the sample points of output into different subsets according to different inputs, the proposed approach can efficiently evaluate all the main effects concurrently by one group of sample points. In addition, there is no need for optimizing the partition scheme in the proposed approach. The maximum length of subintervals is decreased by increasing the number of sample points of model input variables in the proposed approach, which guarantees the convergence condition of the space-partition approach well. Furthermore, a new interpretation on the thought of partition is illuminated from the perspective of the variance ratio function. Finally, three test examples and one engineering application are employed to demonstrate the accuracy, efficiency and robustness of the proposed approach.

Note: Real time control of a tunable vibration absorber based on magnetorheological elastomer for suppressing tonal vibrations

NASA Astrophysics Data System (ADS)

Kim, Young-Keun; Bae, Hyo-In; Koo, Jeong-Hoi; Kim, Kyung-Soo; Kim, Soohyun

2012-04-01

An adaptive tunable vibration absober based on magnetorheological elastomer (MRE) is designed as an intelligent device for auto-tuning itself to the time-varying harmonic disturbance force to reduce the unwanted vibration of the primary system in the steady state. The objectives of this note are to develop and implement a continuous control method for a MRE tunable vibration absorber (TVA) and to evaluate its performance in suppressing time-varying tonal vibrations. In the proposed control, the stiffness of MREs is continuously varied based on a nonlinear tuning function that relates the response of the system to the input magnetic field density. Through experiments, it will be shown that the proposed MRE TVA reduces in real time the transmission of a time-varying excited vibration of 48-55 Hz, which shows the potential applicability of the MRE in reducing unwanted vibration to precision devices.

Acta Aeronautica et Astronautica Sinica (Selected Articles),

DTIC Science & Technology

1986-05-09

Let us assume the third vibration mode. Then, the matrix form of the coupled linear equations is obtained as follows: 30 L. -i .- *’ v j h 1. - Y I - u5...F When higher vibration modes are considered, the same m~ethod can be used. From eqn. (31,we have the transfer functions: A c,37 + Cse+ C,s+ C, $+ C’s... vibration modes of the gyro at point 1 with respect to x. Then, transfer function, .WO (s) is s)=W, 1( I )W, 1 ( s ) 2( 1 )W,( S T- ( I s ) l, 3 7+1,s+1 1 ls

Stability of coefficients in the Kronecker product of a hook and a rectangle

NASA Astrophysics Data System (ADS)

Ballantine, Cristina M.; Hallahan, William T.

2016-02-01

We use recent work of Jonah Blasiak (2012 arXiv:1209.2018) to prove a stability result for the coefficients in the Kronecker product of two Schur functions: one indexed by a hook partition and one indexed by a rectangle partition. We also give nearly sharp bounds for the size of the partition starting with which the Kronecker coefficients are stable. Moreover, we show that once the bound is reached, no new Schur functions appear in the decomposition of Kronecker product. We call this property superstability. Thus, one can recover the Schur decomposition of the Kronecker product from the smallest case in which the superstability holds. The bound for superstability is sharp. Our study of this particular case of the Kronecker product is motivated by its usefulness for the understanding of the quantum Hall effect (Scharf T et al 1994 J. Phys. A: Math. Gen 27 4211-9).

VizieR Online Data Catalog: Partition functions for molecules and atoms (Barklem+, 2016)

NASA Astrophysics Data System (ADS)

Barklem, P. S.; Collet, R.

2016-02-01

The results and input data are presented in the following files. Table 1 contains dissociation energies from the literature, and final adopted values, for 291 molecules. The literature values are from the compilations of Huber & Herzberg (1979, Constants of Diatomic Molecules (Van Nostrand Reinhold), Luo (2007, Comprehensive Handbook of Chemical Bond Energies (CRC Press)) and G2 theory calculations of Curtiss et al. (1991, J. Chem. Phys., 94, 7221). Table 2 contains the input data for the molecular calculations including adopted dissociation energy, nuclear spins, molecular spectroscopic constants and their sources. There are 291 files, one for each molecule, labelled by the molecule name. The various molecular spectroscopic constants are as defined in the paper. Table 4 contains the first, second and third ionisation energies for all chemical elements from H to U. The data comes from the CRC Handbook of Chemistry and Physics (Haynes, W.M. 2010, CRC Handbook of Chemistry and Physics, 91st edn. (CRC Press, Taylor and Francis Group)). Table 5a contains a list of keys to bibliographic references for the atomic energy level data that was extracted from NIST Atomic Spectra Database and used in the present work to compute atomic partition functions. The citation keys are abbreviations of the full bibliographic references which are made available in Table 5b in BibTeX format. Table 5b contains the full bibliographic references for the atomic energy level data that was extracted from the NIST Atomic Spectra Database. Table 6 contains tabulated partition function data as a function of temperature for 291 molecules. Table 7 contains tabulated equilibrium constant data as a function of temperature for 291 molecules. Table 8 contains tabulated partition function data as a function of temperature for 284 atoms and ions. The paper should be consulted for further details. (10 data files).

Vibrational excitation functions for inelastic and superelastic electron scattering from the ground-electronic state in hot CO2

NASA Astrophysics Data System (ADS)

Kato, H.; Kawahara, H.; Hoshino, M.; Tanaka, H.; Campbell, L.; Brunger, M. J.

2008-11-01

We report inelastic and superelastic excitation function measurements for electron scattering from the ground vibrational quantum (0 0 0), the bending vibrational quantum (0 1 0) and the unresolved first bending overtone (0 2 0) and symmetric stretch (1 0 0) modes of the ground-electronic state in hot (700 K) carbon dioxide ( CO) molecules. The incident electron energy range of these measurements was 1-9 eV, with the relevant excitation functions being measured at the respective electron scattering angles of 30°, 60°, 90° and 120°. Where possible comparison is made to the often quite limited earlier data, with satisfactory agreement typically being found to within the cited experimental errors.

Vibrational and thermal properties of β-HMX and TATB from dispersion corrected density functional theory

NASA Astrophysics Data System (ADS)

Landerville, Aaron C.; Oleynik, Ivan I.

2017-01-01

Dispersion Corrected Density Functional Theory (DFT+vdW) calculations are performed to predict vibrational and thermal properties of the bulk energetic materials (EMs) β-octahydrocyclotetramethylene-tetranitramine (β-HMX) and triaminotrinitrobenzene (TATB). DFT+vdW calculations of pressure-dependent crystal structure and the hydrostatic equation of state are followed by frozen-phonon calculations of their respective vibration spectra at each pressure. These are then used under the quasi-harmonic approximation to obtain zero-point and thermal free energy contributions to the pressure, resulting in pressure-volume-temperature (PVT) EOS for each material that are in excellent agreement with experiment. Heat capacities, and coefficients of thermal expansion as functions of temperature are also calculated and compared with experiment.

Selective Permeation and Organic Extraction of Recombinant Green Fluorescent Protein (gfpuv) from Escherichia coli

PubMed Central

2002-01-01

Background Transformed cells of Escherichia coli DH5-α with pGFPuv, induced by IPTG (isopropyl-β-d-thiogalactopyranoside), express the green fluorescent protein (gfpuv) during growth phases. E. coli subjected to the combination of selective permeation by freezing/thawing/sonication cycles followed by the three-phase partitioning extraction (TPP) method were compared to the direct application of TPP to the same culture of E. coli on releasing gfpuv from the over-expressing cells. Material and Methods Cultures (37°C/100 rpm/ 24 h; μ = 0.99 h-1 - 1.10 h-1) of transformed (pGFP) Escherichia coli DH5-α, expressing the green fluorescent protein (gfpuv, absorbance at 394 nm and emission at 509 nm) were sonicated in successive intervals of sonication (25 vibrations/pulse) to determine the maximum amount of gfpuv released from the cells. For selective permeation, the transformed previously frozen (-75°C) cells were subjected to three freeze/thaw (-20°C/ 0.83°C/min) cycles interlaid by sonication (3 pulses/ 6 seconds/ 25 vibrations). The intracellular permeate with gfpuv in extraction buffer (TE) solution (25 mM Tris-HCl, pH 8.0, 1 mM β-mercaptoethanol β-ME, 0.1 mM PMSF) was subjected to the three-phase partitioning (TPP) method with t-butanol and 1.6 M ammonium sulfate. Sonication efficiency was verified on the application to the cells previously treated by the TPP method. The intra-cell releases were mixed and eluted through methyl HIC column with a buffer solution (10 mM Tris-HCl, 10 mM EDTA, pH 8.0). Results The sonication maximum released amount obtained from the cells was 327.67 μg gfpuv/mL (20.73 μg gfpuv/mg total proteins – BSA), after 9 min of treatment. Through the selective permeation by three repeated freezing/thawing/sonication cycles applied to the cells, a close content of 241.19 μg gfpuv/mL (29.74 μg gfpuv/mg BSA) was obtained. The specific mass range of gfpuv released from the same cultures, by the three-phase partitioning (TPP) method, in relation to total proteins, was higher, between 107.28 μg/mg and 135.10 μg/mg. Conclusions The selective permeation of gfpuv by freezing/thawing/sonication followed by TPP separation method was equivalent to the amount of gfpuv extracted from the cells directly by TPP; although selective permeation extracts showed better elution through the HIC column. PMID:11972900

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: Gliclazide

NASA Astrophysics Data System (ADS)

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-01

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm-1) and Laser-Raman spectra (100-4000 cm-1) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found.

Experimental and computational study on molecular structure and vibrational analysis of an antihyperglycemic biomolecule: gliclazide.

PubMed

Karakaya, Mustafa; Kürekçi, Mehmet; Eskiyurt, Buse; Sert, Yusuf; Çırak, Çağrı

2015-01-25

In present study, the experimental and theoretical harmonic vibrational frequencies of gliclazide molecule have been investigated. The experimental FT-IR (400-4000 cm(-1)) and Laser-Raman spectra (100-4000 cm(-1)) of the molecule in the solid phase were recorded. Theoretical vibrational frequencies and geometric parameters (bond lengths and bond angles) have been calculated using ab initio Hartree Fock (HF), density functional theory (B3LYP hybrid function) methods with 6-311++G(d,p) and 6-31G(d,p) basis sets by Gaussian 09W program. The assignments of the vibrational frequencies were performed by potential energy distribution (PED) analysis by using VEDA 4 program. Theoretical optimized geometric parameters and vibrational frequencies have been compared with the corresponding experimental data, and they have been shown to be in a good agreement with each other. Also, the highest occupied molecular orbital (HOMO) and lowest unoccupied molecular orbital (LUMO) energies have been found. Copyright © 2014 Elsevier B.V. All rights reserved.

Investigation of vibration characteristics of electric motors

NASA Technical Reports Server (NTRS)

Bakshis, A. K.; Tamoshyunas, Y. K.

1973-01-01

The vibration characteristics of electric motors were analyzed using mathematical statistics methods. The equipment used and the method of conducting the test are described. Curves are developed to show the visualization of the electric motor vibrations in the vertical direction. Additional curves are included to show the amplitude-phase frequency characteristic of dynamic rotor-housing vibrations at the first lug and the same data for the second lug of the electric motor. Mathematical models were created to show the transmission function of the dynamic rotor housing system.

Effectiveness of a Seat Pad in Reducing Back Pain in Long-Distance Drivers Deployed to Kuwait, October 2008-May 2009

DTIC Science & Technology

2009-12-01

Bovenzi and Hulshof , 199970 ) Summary Prevalence Odds Summary Incidence I Disorder Studies (n) Ratio (Vibration Exposed! Density Ratio (Vibration...Ratios for Low Back Pain among Tractor Drivers as a Function of Whole Body Vibration Exposure (Bovenzi and Hulshof 19997°) (c) The most recent...Tiemessen I.J.H., Hulshof C.T.l, and Frings-Dresen M.H.W. 2008. Low back pain in drivers exposed to whole body vibration: analysis of a dose-response

Ground vibrations from heavy freight trains

NASA Astrophysics Data System (ADS)

Dawn, T. M.

1983-03-01

Ground vibration from heavy freight trains on good quality welded track are found to have only a weak dependence on train speed above 30 km/h. At the site on which these tests were carried out a critical speed was found at which the vibration reached a peak. The frequencies of vibration produced appear to be functions of track and vehicle dimensions and the critical speed occurs at the coincidence of sleeper passage frequency and the total vehicle on track resonance frequency.

Methods for selecting fixed-effect models for heterogeneous codon evolution, with comments on their application to gene and genome data.

PubMed

Bao, Le; Gu, Hong; Dunn, Katherine A; Bielawski, Joseph P

2007-02-08

Models of codon evolution have proven useful for investigating the strength and direction of natural selection. In some cases, a priori biological knowledge has been used successfully to model heterogeneous evolutionary dynamics among codon sites. These are called fixed-effect models, and they require that all codon sites are assigned to one of several partitions which are permitted to have independent parameters for selection pressure, evolutionary rate, transition to transversion ratio or codon frequencies. For single gene analysis, partitions might be defined according to protein tertiary structure, and for multiple gene analysis partitions might be defined according to a gene's functional category. Given a set of related fixed-effect models, the task of selecting the model that best fits the data is not trivial. In this study, we implement a set of fixed-effect codon models which allow for different levels of heterogeneity among partitions in the substitution process. We describe strategies for selecting among these models by a backward elimination procedure, Akaike information criterion (AIC) or a corrected Akaike information criterion (AICc). We evaluate the performance of these model selection methods via a simulation study, and make several recommendations for real data analysis. Our simulation study indicates that the backward elimination procedure can provide a reliable method for model selection in this setting. We also demonstrate the utility of these models by application to a single-gene dataset partitioned according to tertiary structure (abalone sperm lysin), and a multi-gene dataset partitioned according to the functional category of the gene (flagellar-related proteins of Listeria). Fixed-effect models have advantages and disadvantages. Fixed-effect models are desirable when data partitions are known to exhibit significant heterogeneity or when a statistical test of such heterogeneity is desired. They have the disadvantage of requiring a priori knowledge for partitioning sites. We recommend: (i) selection of models by using backward elimination rather than AIC or AICc, (ii) use a stringent cut-off, e.g., p = 0.0001, and (iii) conduct sensitivity analysis of results. With thoughtful application, fixed-effect codon models should provide a useful tool for large scale multi-gene analyses.

Electric dipole moment function of the X1 Sigma/+/ state of CO - Vibration-rotation matrix elements for transitions of gas laser and astrophysical interest

NASA Technical Reports Server (NTRS)

Chackerian, C., Jr.

1976-01-01

The electric dipole moment function of the ground electronic state of carbon monoxide has been determined by combining numerical solutions of the radial Schrodinger equation with absolute intensity data of vibration-rotation bands. The derived dipole moment function is used to calculate matrix elements of interest to stellar astronomy and of importance in the carbon monoxide laser.

New Ways of Treating Data for Diatomic Molecule 'shelf' and Double-Minimum States

NASA Astrophysics Data System (ADS)

Le Roy, Robert J.; Tao, Jason; Khanna, Shirin; Pashov, Asen; Tellinghuisen, Joel

2017-06-01

Electronic states whose potential energy functions have 'shelf' or double-minimum shapes have always presented special challenges because, as functions of vibrational quantum number, the vibrational energies/spacings and inertial rotational constants either have an abrupt change of character with discontinuous slope, or past a given point, become completely chaotic. The present work shows that a `traditional' methodology developed for deep `regular' single-well potentials can also provide accurate `parameter-fit' descriptions of the v-dependence of the vibrational energies and rotational constants of shelf-state potentials that allow a conventional RKR calculation of their Potential energy functions. It is also shown that a merging of Pashov's uniquely flexible 'spline point-wise' potential function representation with Le Roy's `Morse/Long-Range' (MLR) analytic functional form which automatically incorporates the correct theoretically known long-range form, yields an analytic function that incorporates most of the advantages of both approaches. An illustrative application of this method to data to a double-minimum state of Na_2 will be described.

Leaf nitrogen assimilation and partitioning differ among subtropical forest plants in response to canopy addition of nitrogen treatments

Treesearch

Nan Liu; Shuhua Wu; Qinfeng Guo; Jiaxin Wang; Ce Cao; Jun Wang

2018-01-01

Global increases in nitrogen deposition may alter forest structure and function by interferingwith plant nitrogen metabolism (e.g., assimilation and partitioning) and subsequent carbon assimilation, but it is unclear how these responses to nitrogen deposition differ among species. In this study, we conducted a 2-year experiment to investigate the effects of canopy...

Statistical model of a flexible inextensible polymer chain: The effect of kinetic energy.

PubMed

Pergamenshchik, V M; Vozniak, A B

2017-01-01

Because of the holonomic constraints, the kinetic energy contribution in the partition function of an inextensible polymer chain is difficult to find, and it has been systematically ignored. We present the first thermodynamic calculation incorporating the kinetic energy of an inextensible polymer chain with the bending energy. To explore the effect of the translation-rotation degrees of freedom, we propose and solve a statistical model of a fully flexible chain of N+1 linked beads which, in the limit of smooth bending, is equivalent to the well-known wormlike chain model. The partition function with the kinetic and bending energies and correlations between orientations of any pair of links and velocities of any pair of beads are found. This solution is precise in the limits of small and large rigidity-to-temperature ratio b/T. The last exact solution is essential as even very "harmless" approximation results in loss of the important effects when the chain is very rigid. For very high b/T, the orientations of different links become fully correlated. Nevertheless, the chain does not go over into a hard rod even in the limit b/T→∞: While the velocity correlation length diverges, the correlations themselves remain weak and tend to the value ∝T/(N+1). The N dependence of the partition function is essentially determined by the kinetic energy contribution. We demonstrate that to obtain the correct energy and entropy in a constrained system, the T derivative of the partition function has to be applied before integration over the constraint-setting variable.

Statistical model of a flexible inextensible polymer chain: The effect of kinetic energy

NASA Astrophysics Data System (ADS)

Pergamenshchik, V. M.; Vozniak, A. B.

2017-01-01

Because of the holonomic constraints, the kinetic energy contribution in the partition function of an inextensible polymer chain is difficult to find, and it has been systematically ignored. We present the first thermodynamic calculation incorporating the kinetic energy of an inextensible polymer chain with the bending energy. To explore the effect of the translation-rotation degrees of freedom, we propose and solve a statistical model of a fully flexible chain of N +1 linked beads which, in the limit of smooth bending, is equivalent to the well-known wormlike chain model. The partition function with the kinetic and bending energies and correlations between orientations of any pair of links and velocities of any pair of beads are found. This solution is precise in the limits of small and large rigidity-to-temperature ratio b /T . The last exact solution is essential as even very "harmless" approximation results in loss of the important effects when the chain is very rigid. For very high b /T , the orientations of different links become fully correlated. Nevertheless, the chain does not go over into a hard rod even in the limit b /T →∞ : While the velocity correlation length diverges, the correlations themselves remain weak and tend to the value ∝T /(N +1 ). The N dependence of the partition function is essentially determined by the kinetic energy contribution. We demonstrate that to obtain the correct energy and entropy in a constrained system, the T derivative of the partition function has to be applied before integration over the constraint-setting variable.

Quantifying the equilibrium partitioning of substituted polycyclic aromatic hydrocarbons in aerosols and clouds using COSMOtherm.

PubMed

Awonaike, Boluwatife; Wang, Chen; Goss, Kai-Uwe; Wania, Frank

2017-03-22

Functional groups attached to polycyclic aromatic hydrocarbons (PAHs) can significantly modify the environmental fate of the parent compound. Equilibrium partition coefficients, which are essential for describing the environmental phase distribution of a compound, are largely unavailable for substituted PAHs (SPAHs). Here, COSMOtherm, a software based on quantum-chemical calculations is used to estimate the atmospherically relevant partition coefficients between the gas phase, the aqueous bulk phase, the water surface and the water insoluble organic matter phase, as well as the salting-out coefficients, for naphthalene, anthracene, phenanthrene, benz(a)anthracene, benzo(a)pyrene and dibenz(a,h)anthracene and 62 of their substituted counterparts. They serve as input parameters for the calculation of equilibrium phase distribution of these compounds in aerosols and clouds. Our results, which were compared with available experimental data, show that the effect of salts, the adsorption to the water surface and the dissolution in a bulk aqueous phase can be safely neglected when estimating the gas-particle partitioning of SPAHs in aerosols. However, for small PAHs with more than one polar functional group the aqueous phase can be the dominant reservoir in a cloud.

Study on hydraulic exciting vibration due to flexible valve in pump system with method of characteristics in the time domain

NASA Astrophysics Data System (ADS)

Yu, Y. H.; Liu, D.; Yang, X. F.; Si, J.

2017-08-01

To analyse the flow characteristics of leakage as well as the mechanism of selfexcited vibration in valves, the method of characteristics was used to assess the effect of flexible valve leakage on the self-excited vibration in water-supply pump system. Piezometric head in upstream of the valve as a function of time was obtained. Two comparative schemes were proposed to simulate the process of self-excited vibration by changing the length, the material of the pipeline and the leakage of valves in the above pump system. It is shown that the length and material of the pipe significantly affect the amplitude and cycle of self-excited vibration as well as the increasing rate of the vibration amplitude. In addition, the leakage of the valve has little influence on the amplitude and cycle of self-excited vibration, but has a significant effect on the increasing rate of vibration amplitude. A pipe explosion accident may occur without the inhibiting of self-excited vibration.

Condensate fluctuations of interacting Bose gases within a microcanonical ensemble.

PubMed

Wang, Jianhui; He, Jizhou; Ma, Yongli

2011-05-01

Based on counting statistics and Bogoliubov theory, we present a recurrence relation for the microcanonical partition function for a weakly interacting Bose gas with a finite number of particles in a cubic box. According to this microcanonical partition function, we calculate numerically the distribution function, condensate fraction, and condensate fluctuations for a finite and isolated Bose-Einstein condensate. For ideal and weakly interacting Bose gases, we compare the condensate fluctuations with those in the canonical ensemble. The present approach yields an accurate account of the condensate fluctuations for temperatures close to the critical region. We emphasize that the interactions between excited atoms turn out to be important for moderate temperatures.

Physical and mathematical cochlear models

NASA Astrophysics Data System (ADS)

Lim, Kian-Meng

2000-10-01

The cochlea is an intricate organ in the inner ear responsible for our hearing. Besides acting as a transducer to convert mechanical sound vibrations to electrical neural signals, the cochlea also amplifies and separates the sound signal into its spectral components for further processing in the brain. It operates over a broad-band of frequency and a huge dynamic range of input while maintaining a low power consumption. The present research takes the approach of building cochlear models to study and understand the underlying mechanics involved in the functioning of the cochlea. Both physical and mathematical models of the cochlea are constructed. The physical model is a first attempt to build a life- sized replica of the human cochlea using advanced micro- machining techniques. The model takes a modular design, with a removable silicon-wafer based partition membrane encapsulated in a plastic fluid chamber. Preliminary measurements in the model are obtained and they compare roughly with simulation results. Parametric studies on the design parameters of the model leads to an improved design of the model. The studies also revealed that the width and orthotropy of the basilar membrane in the cochlea have significant effects on the sharply tuned responses observed in the biological cochlea. The mathematical model is a physiologically based model that includes three-dimensional viscous fluid flow and a tapered partition with variable properties along its length. A hybrid asymptotic and numerical method provides a uniformly valid and efficient solution to the short and long wave regions in the model. Both linear and non- linear activity are included in the model to simulate the active cochlea. The mathematical model has successfully reproduced many features of the response in the biological cochlea, as observed in experiment measurements performed on animals. These features include sharply tuned frequency responses, significant amplification with inclusion of activity, and non-linear effects such as compression of response with stimulus level, two-tone suppression and the generation of harmonic and distortion products.

Ultrafast Coulomb explosion of a diiodomethane molecule induced by an X-ray free-electron laser pulse.

PubMed

Takanashi, Tsukasa; Nakamura, Kosuke; Kukk, Edwin; Motomura, Koji; Fukuzawa, Hironobu; Nagaya, Kiyonobu; Wada, Shin-Ichi; Kumagai, Yoshiaki; Iablonskyi, Denys; Ito, Yuta; Sakakibara, Yuta; You, Daehyun; Nishiyama, Toshiyuki; Asa, Kazuki; Sato, Yuhiro; Umemoto, Takayuki; Kariyazono, Kango; Ochiai, Kohei; Kanno, Manabu; Yamazaki, Kaoru; Kooser, Kuno; Nicolas, Christophe; Miron, Catalin; Asavei, Theodor; Neagu, Liviu; Schöffler, Markus; Kastirke, Gregor; Liu, Xiao-Jing; Rudenko, Artem; Owada, Shigeki; Katayama, Tetsuo; Togashi, Tadashi; Tono, Kensuke; Yabashi, Makina; Kono, Hirohiko; Ueda, Kiyoshi

2017-08-02

Coulomb explosion of diiodomethane CH 2 I 2 molecules irradiated by ultrashort and intense X-ray pulses from SACLA, the Japanese X-ray free electron laser facility, was investigated by multi-ion coincidence measurements and self-consistent charge density-functional-based tight-binding (SCC-DFTB) simulations. The diiodomethane molecule, containing two heavy-atom X-ray absorbing sites, exhibits a rather different charge generation and nuclear motion dynamics compared to iodomethane CH 3 I with only a single heavy atom, as studied earlier. We focus on charge creation and distribution in CH 2 I 2 in comparison to CH 3 I. The release of kinetic energy into atomic ion fragments is also studied by comparing SCC-DFTB simulations with the experiment. Compared to earlier simulations, several key enhancements are made, such as the introduction of a bond axis recoil model, where vibrational energy generated during charge creation processes induces only bond stretching or shrinking. We also propose an analytical Coulomb energy partition model to extract the essential mechanism of Coulomb explosion of molecules from the computed and the experimentally measured kinetic energies of fragment atomic ions by partitioning each pair Coulomb interaction energy into two ions of the pair under the constraint of momentum conservation. Effective internuclear distances assigned to individual fragment ions at the critical moment of the Coulomb explosion are then estimated from the average kinetic energies of the ions. We demonstrate, with good agreement between the experiment and the SCC-DFTB simulation, how the more heavily charged iodine fragments and their interplay define the characteristic features of the Coulomb explosion of CH 2 I 2 . The present study also confirms earlier findings concerning the magnitude of bond elongation in the ultrashort X-ray pulse duration, showing that structural damage to all but C-H bonds does not develop to a noticeable degree in the pulse length of ∼10 fs.

Black holes in higher spin supergravity

NASA Astrophysics Data System (ADS)

Datta, Shouvik; David, Justin R.

2013-07-01

We study black hole solutions in Chern-Simons higher spin supergravity based on the superalgebra sl(3|2). These black hole solutions have a U(1) gauge field and a spin 2 hair in addition to the spin 3 hair. These additional fields correspond to the R-symmetry charges of the supergroup sl(3|2). Using the relation between the bulk field equations and the Ward identities of a CFT with {N} = 2 super- {{{W}}_3} symmetry, we identify the bulk charges and chemical potentials with those of the boundary CFT. From these identifications we see that a suitable set of variables to study this black hole is in terms of the charges present in three decoupled bosonic sub-algebras of the {N} = 2 super- {{{W}}_3} algebra. The entropy and the partition function of these R-charged black holes are then evaluated in terms of the charges of the bulk theory as well as in terms of its chemical potentials. We then compute the partition function in the dual CFT and find exact agreement with the bulk partition function.

An in situ approach to study trace element partitioning in the laser heated diamond anvil cell

DOE Office of Scientific and Technical Information (OSTI.GOV)

Petitgirard, S.; Mezouar, M.; Borchert, M.

2012-01-15

Data on partitioning behavior of elements between different phases at in situ conditions are crucial for the understanding of element mobility especially for geochemical studies. Here, we present results of in situ partitioning of trace elements (Zr, Pd, and Ru) between silicate and iron melts, up to 50 GPa and 4200 K, using a modified laser heated diamond anvil cell (DAC). This new experimental set up allows simultaneous collection of x-ray fluorescence (XRF) and x-ray diffraction (XRD) data as a function of time using the high pressure beamline ID27 (ESRF, France). The technique enables the simultaneous detection of sample meltingmore » based to the appearance of diffuse scattering in the XRD pattern, characteristic of the structure factor of liquids, and measurements of elemental partitioning of the sample using XRF, before, during and after laser heating in the DAC. We were able to detect elements concentrations as low as a few ppm level (2-5 ppm) on standard solutions. In situ measurements are complimented by mapping of the chemical partitions of the trace elements after laser heating on the quenched samples to constrain the partitioning data. Our first results indicate a strong partitioning of Pd and Ru into the metallic phase, while Zr remains clearly incompatible with iron. This novel approach extends the pressure and temperature range of partitioning experiments derived from quenched samples from the large volume presses and could bring new insight to the early history of Earth.« less

Metamaterial split ring resonator as a sensitive mechanical vibration sensor

NASA Astrophysics Data System (ADS)

Sikha Simon, K.; Chakyar, Sreedevi P.; Andrews, Jolly; Joseph V., P.

2017-06-01

This paper introduces a sensitive vibration sensor based on microwave metamaterial Split Ring Resonator (SRR) capable of detecting any ground vibration. The experimental setup consists of single Broad-side Coupled SRR (BCSRR) unit fixed on a cantilever capable of sensitive vibrations. It is arranged between transmitting and receiving probes of a microwave measurement system. The absorption level variations at the resonant frequency due to the displacement from the reference plane of SRR, which is a function of the strength of external mechanical vibration, is analyzed. This portable and cost effective sensor working on a single frequency is observed to be capable of detecting even very weak vibrations. This may find potential applications in the field of tamper-proofing, mining, quarrying and earthquake sensing.

Localization and Instability in Sheared Granular Materials: Role of Pore Fluids and Non-monotonic Rate Dependent Rheology

NASA Astrophysics Data System (ADS)

Ma, X.; Elbanna, A. E.; Kothari, K.

2017-12-01

Fault zone dynamics hold the key to resolving many outstanding geophysical problems including the heat flow paradox, discrepancy between fault static and dynamic strength, and energy partitioning. Most fault zones that generate tectonic events are gouge filled and fluid saturated posing the need for formulating gouge-specific constitutive models that capture spatially heterogeneous compaction and dilation, non-monotonic rate dependence, and transition between localized and distributed deformation. In this presentation, we focus primarily on elucidating microscopic underpinnings for shear banding and stick-slip instabilities in sheared saturated granular materials and explore their implications for earthquake dynamics. We use a non-equilibrium thermodynamics model, the Shear Transformation Zone theory, to investigate the dynamics of strain localization and its connection to stability of sliding in the presence and absence of pore fluids. We also consider the possible influence of self-induced mechanical vibrations as well as the role of external acoustic vibrations as analogue for triggering by a distant event. For the dry case, our results suggest that at low and intermediate strain rates, persistent shear bands develop only in the absence of vibrations. Vibrations tend to fluidize the granular network and de-localize slip at these rates. Stick-slip is only observed for rough grains and it is confined to the shear band. At high strain rates, stick-slip disappears and the different systems exhibit similar stress-slip response. Changing the vibration intensity, duration or time of application alters the system response and may cause long-lasting rheological changes. The presence of pore fluids modifies the stick slip pattern and may lead to both loss and development of slip instability depending on the value of the confining pressure, imposed strain rate and hydraulic parameters. We analyze these observations in terms of possible transitions between rate strengthening and rate weakening response facilitated by a competition between shear induced dilation and acoustic compaction. We discuss the implications of our results on dynamic triggering, quiescence and strength evolution in gouge filled fault zones.

Impact of Complex-Valued Energy Function Singularities on the Behaviour of RAYLEIGH-SCHRöDINGER Perturbation Series. H_2CO Molecule Vibrational Energy Spectrum.

NASA Astrophysics Data System (ADS)

Duchko, Andrey; Bykov, Alexandr

2015-06-01

Nowadays the task of spectra processing is as relevant as ever in molecular spectroscopy. Nevertheless, existing techniques of vibrational energy levels and wave functions computation often come to a dead-lock. Application of standard quantum-mechanical approaches often faces inextricable difficulties. Variational method requires unimaginable computational performance. On the other hand perturbational approaches beat against divergent series. That's why this problem faces an urgent need in application of specific resummation techniques. In this research Rayleigh-Schrödinger perturbation theory is applied to vibrational energy levels calculation of excited vibrational states of H_2CO. It is known that perturbation series diverge in the case of anharmonic resonance coupling between vibrational states [1]. Nevertheless, application of advanced divergent series summation techniques makes it possible to calculate the value of energy with high precision (more than 10 true digits) even for highly excited states of the molecule [2]. For this purposes we have applied several summation techniques based on high-order Pade-Hermite approximations. Our research shows that series behaviour completely depends on the singularities of complex energy function inside unit circle. That's why choosing an approximation function modelling this singularities allows to calculate the sum of divergent series. Our calculations for formaldehyde molecule show that the efficiency of each summation technique depends on the resonant type. REFERENCES 1. J. Cizek, V. Spirko, and O. Bludsky, ON THE USE OF DIVERGENT SERIES IN VIBRATIONAL SPECTROSCOPY. TWO- AND THREE-DIMENSIONAL OSCILLATORS, J. Chem. Phys. 99, 7331 (1993). 2. A. V. Sergeev and D. Z. Goodson, SINGULARITY ANALYSIS OF FOURTH-ORDER MöLLER-PLESSET PERTURBATION THEORY, J. Chem. Phys. 124, 4111 (2006).

Molecular conformational analysis, vibrational spectra and normal coordinate analysis of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene based on density functional theory calculations.

PubMed

Joseph, Lynnette; Sajan, D; Chaitanya, K; Isac, Jayakumary

2014-03-25

The conformational behavior and structural stability of trans-1,2-bis(3,5-dimethoxy phenyl)-ethene (TDBE) were investigated by using density functional theory (DFT) method with the B3LYP/6-311++G(d,p) basis set combination. The vibrational wavenumbers of TDBE were computed at DFT level and complete vibrational assignments were made on the basis of normal coordinate analysis calculations (NCA). The DFT force field transformed to natural internal coordinates was corrected by a well-established set of scale factors that were found to be transferable to the title compound. The infrared and Raman spectra were also predicted from the calculated intensities. The observed Fourier transform infrared (FTIR) and Fourier transform (FT) Raman vibrational wavenumbers were analyzed and compared with the theoretically predicted vibrational spectra. Comparison of the simulated spectra with the experimental spectra provides important information about the ability of the computational method to describe the vibrational modes. Information about the size, shape, charge density distribution and site of chemical reactivity of the molecules has been obtained by mapping electron density isosurface with electrostatic potential surfaces (ESP). Copyright © 2013 Elsevier B.V. All rights reserved.

Influence of Electron Molecule Resonant Vibrational Collisions over the Symmetric Mode and Direct Excitation-Dissociation Cross Sections of CO2 on the Electron Energy Distribution Function and Dissociation Mechanisms in Cold Pure CO2 Plasmas.

PubMed

Pietanza, L D; Colonna, G; Laporta, V; Celiberto, R; D'Ammando, G; Laricchiuta, A; Capitelli, M

2016-05-05

A new set of electron-vibrational (e-V) processes linking the first 10 vibrational levels of the symmetric mode of CO2 is derived by using a decoupled vibrational model and inserted in the Boltzmann equation for the electron energy distribution function (eedf). The new eedf and dissociation rates are in satisfactory agreement with the corresponding ones obtained by using the e-V cross sections reported in the database of Hake and Phelps (H-P). Large differences are, on the contrary, found when the experimental dissociation cross sections of Cosby and Helm are inserted in the Boltzman equation. Comparison of the corresponding rates with those obtained by using the low-energy threshold energy, reported in the H-P database, shows differences up to orders of magnitude, which decrease with the increasing of the reduced electric field. In all cases, we show the importance of superelastic vibrational collisions in affecting eedf and dissociation rates either in the direct electron impact mechanism or in the pure vibrational mechanism.

Axial vibrations of brass wind instrument bells and their acoustical influence: Theory and simulations.

PubMed

Kausel, Wilfried; Chatziioannou, Vasileios; Moore, Thomas R; Gorman, Britta R; Rokni, Michelle

2015-06-01

Previous work has demonstrated that structural vibrations of brass wind instruments can audibly affect the radiated sound. Furthermore, these broadband effects are not explainable by assuming perfect coincidence of the frequency of elliptical structural modes with air column resonances. In this work a mechanism is proposed that has the potential to explain the broadband influences of structural vibrations on acoustical characteristics such as input impedance, transfer function, and radiated sound. The proposed mechanism involves the coupling of axial bell vibrations to the internal air column. The acoustical effects of such axial bell vibrations have been studied by extending an existing transmission line model to include the effects of a parasitic flow into vibrating walls, as well as distributed sound pressure sources due to periodic volume fluctuations in a duct with oscillating boundaries. The magnitude of these influences in typical trumpet bells, as well as in a complete instrument with an unbraced loop, has been studied theoretically. The model results in predictions of input impedance and acoustical transfer function differences that are approximately 1 dB for straight instruments and significantly higher when coiled tubes are involved or when very thin brass is used.

Gate-tunable current partition in graphene-based topological zero lines

NASA Astrophysics Data System (ADS)

Wang, Ke; Ren, Yafei; Deng, Xinzhou; Yang, Shengyuan A.; Jung, Jeil; Qiao, Zhenhua

2017-06-01

We demonstrate new mechanisms for gate-tunable current partition at topological zero-line intersections in a graphene-based current splitter. Based on numerical calculations of the nonequilibrium Green's functions and Landauer-Büttiker formula, we show that the presence of a perpendicular magnetic field on the order of a few Teslas allows for carrier sign dependent current routing. In the zero-field limit the control on current routing and partition can be achieved within a range of 10-90 % of the total incoming current by tuning the carrier density at tilted intersections or by modifying the relative magnitude of the bulk band gaps via gate voltage. We discuss the implications of our findings in the design of topological zero-line networks where finite orbital magnetic moments are expected when the current partition is asymmetric.

Green's function of multi-layered poroelastic half-space for models of ground vibration due to railway traffic

NASA Astrophysics Data System (ADS)

Wang, Futong; Tao, Xiaxin; Xie, Lili; Raj, Siddharthan

2017-04-01

This study proposes a Green's function, an essential representation of water-saturated ground under moving excitation, to simulate ground borne vibration from trains. First, general solutions to the governing equations of poroelastic medium are derived by means of integral transform. Secondly, the transmission and reflection matrix approach is used to formulate the relationship between displacement and stress of the stratified ground, which results in the matrix of the Green's function. Then the Green's function is combined into a train-track-ground model, and is verified by typical examples and a field test. Additional simulations show that the computed ground vibration attenuates faster in the immediate vicinity of the track than in the surrounding area. The wavelength of wheel-rail unevenness has a notable effect on computed displacement and pore pressure. The variation of vibration intensity with the depth of ground is significantly influenced by the layering of the strata soil. When the train speed is equal to the velocity of the Rayleigh wave, the Mach cone appears in the simulated wave field. The proposed Green's function is an appropriate representation for a layered ground with shallow ground water table, and will be helpful to understand the dynamic responses of the ground to complicated moving excitation.

1. Credit PSR. This view displays the north and west ...

Library of Congress Historic Buildings Survey, Historic Engineering Record, Historic Landscapes Survey

1. Credit PSR. This view displays the north and west facades of Test Stand "G" (Vibration Facility) as seen when looking east southeast (110°). Test Stand "G" no longer houses the vibrator; it now houses an autoclave due to the changing nature of the testing work. The Vibration Facility was Test Stand "G"'s historic function. Test Stand "E" is at the far right. The Vibration Facility subjected motor and engine assemblies to various vibration patterns in order to simulate flight conditions and evaluate the durability of engine and motor designs. - Jet Propulsion Laboratory Edwards Facility, Test Stand G, Edwards Air Force Base, Boron, Kern County, CA

Random Vibrations

NASA Technical Reports Server (NTRS)

Messaro. Semma; Harrison, Phillip

2010-01-01

Ares I Zonal Random vibration environments due to acoustic impingement and combustion processes are develop for liftoff, ascent and reentry. Random Vibration test criteria for Ares I Upper Stage pyrotechnic components are developed by enveloping the applicable zonal environments where each component is located. Random vibration tests will be conducted to assure that these components will survive and function appropriately after exposure to the expected vibration environments. Methodology: Random Vibration test criteria for Ares I Upper Stage pyrotechnic components were desired that would envelope all the applicable environments where each component was located. Applicable Ares I Vehicle drawings and design information needed to be assessed to determine the location(s) for each component on the Ares I Upper Stage. Design and test criteria needed to be developed by plotting and enveloping the applicable environments using Microsoft Excel Spreadsheet Software and documenting them in a report Using Microsoft Word Processing Software. Conclusion: Random vibration liftoff, ascent, and green run design & test criteria for the Upper Stage Pyrotechnic Components were developed by using Microsoft Excel to envelope zonal environments applicable to each component. Results were transferred from Excel into a report using Microsoft Word. After the report is reviewed and edited by my mentor it will be submitted for publication as an attachment to a memorandum. Pyrotechnic component designers will extract criteria from my report for incorporation into the design and test specifications for components. Eventually the hardware will be tested to the environments I developed to assure that the components will survive and function appropriately after exposure to the expected vibration environments.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: A density functional theory

NASA Astrophysics Data System (ADS)

Govindasamy, P.; Gunasekaran, S.; Ramkumaar, G. R.

2014-09-01

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm-1 and 4000-50 cm-1 respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator’s strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated.

Natural bond orbital analysis, electronic structure and vibrational spectral analysis of N-(4-hydroxyl phenyl) acetamide: a density functional theory.

PubMed

Govindasamy, P; Gunasekaran, S; Ramkumaar, G R

2014-09-15

The Fourier transform infrared (FT-IR) and FT-Raman spectra of N-(4-hydroxy phenyl) acetamide (N4HPA) of painkiller agent were recorded in the region 4000-450 cm(-1) and 4000-50 cm(-1) respectively. Density functional theory (DFT) has been used to calculate the optimized geometrical parameter, atomic charges, and vibrational wavenumbers and intensity of the vibrational bands. The computed vibrational wave numbers were compared with the FT-IR and FT-Raman experimental data. The computational calculations at DFT/B3LYP level with 6-31G(d,p), 6-31++G(d,p), 6-311G(d,p) and 6-311++G(d,p) basis sets. The complete vibrational assignments were performed on the basis of the potential energy distribution (PED) of the vibrational modes calculated using Vibrational energy distribution analysis (VEDA 4) program. The oscillator's strength calculated by TD-DFT and N4HPA is approach complement with the experimental findings. The NMR chemical shifts 13C and 1H were recorded and calculated using the gauge independent atomic orbital (GIAO) method. The molecular electrostatic potential (MESP) and electron density surfaces of the molecule were constructed. The Natural charges and intermolecular contacts have been interpreted using Natural Bond orbital (NBO) analysis the HOMO-LUMO energy gap has been calculated. The thermodynamic properties like entropy, heat capacity and zero vibrational energy have been calculated. Copyright © 2014 Elsevier B.V. All rights reserved.

An innovative and multi-functional smart vibration platform

NASA Astrophysics Data System (ADS)

Olmi, C.; Song, G.; Mo, Y. L.

2007-08-01

Recently, there has been increasing efforts to incorporate vibration damping or energy dissipation mechanisms into civil structures, particularly by using smart materials technologies. Although papers about structural vibration control using smart materials have been published for more than two decades, there has been little research in developing teaching equipment to introduce smart materials to students via in-classroom demonstration or hands-on experiments. In this paper, an innovative and multi-functional smart vibration platform (SVP) has been developed by the Smart Materials and Structures Laboratory at the University of Houston to demonstrate vibration control techniques using multiple smart materials for educational and research purposes. The vibration is generated by a motor with a mass imbalance mounted on top of the frame. Shape memory alloys (SMA) and magneto-rheological (MR) fluid are used to increase the stiffness and damping ratio, respectively, while a piezoceramic sensor (lead zirconate titanate, or PZT) is used as a vibration sensing device. An electrical circuit has been designed to control the platform in computer-control or manual mode through the use of knobs. The former mode allows for an automated demonstration, while the latter requires the user to manually adjust the stiffness and damping ratio of the frame. In addition, the system accepts network connections and can be used in a remote experiment via the internet. This platform has great potential to become an effective tool for teaching vibration control and smart materials technologies to students in civil, mechanical and electrical engineering for both education and research purposes.

Ab initio and DFT studies of the structure and vibrational spectra of anhydrous caffeine

NASA Astrophysics Data System (ADS)

Srivastava, Santosh K.; Singh, Vipin B.

2013-11-01

Vibrational spectra and molecular structure of anhydrous caffeine have been systematically investigated by second order Moller-Plesset (MP2) perturbation theory and density functional theory (DFT) calculations. Vibrational assignments have been made and many previous ambiguous assignments in IR and Raman spectra are amended. The calculated DFT frequencies and intensities at B3LYP/6-311++G(2d,2p) level, were found to be in better agreement with the experimental values. It was found that DFT with B3LYP functional predicts harmonic vibrational wave numbers more close to experimentally observed value when it was performed on MP2 optimized geometry rather than DFT geometry. The calculated TD-DFT vertical excitation electronic energies of the valence excited states of anhydrous caffeine are found to be in consonance to the experimental absorption peaks.

Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality.

PubMed

Wang, Xiao-Gang; Carrington, Tucker

2017-03-14

In this paper, we present new ideas for computing rovibrational energy levels of molecules composed of two components and apply them to H 2 O-Cl - . When both components are themselves molecules, Euler angles that specify their orientation with respect to an axis system attached to the inter-monomer vector are used as vibrational coordinates. For H 2 O-Cl - , there is only one set of Euler angles. Using Euler angles as intermolecular vibrational coordinates is advantageous because in many cases coupling between them and coordinates that describe the shape of the monomers is unimportant. The monomers are not assumed to be rigid. In the most efficient calculation, vibrational wavefunctions of the monomers are used as contracted basis functions. Energy levels are calculated using the Lanczos algorithm.

Using monomer vibrational wavefunctions as contracted basis functions to compute rovibrational levels of an H2O-atom complex in full dimensionality

NASA Astrophysics Data System (ADS)

Wang, Xiao-Gang; Carrington, Tucker

2017-03-01

In this paper, we present new ideas for computing rovibrational energy levels of molecules composed of two components and apply them to H2O-Cl-. When both components are themselves molecules, Euler angles that specify their orientation with respect to an axis system attached to the inter-monomer vector are used as vibrational coordinates. For H2O-Cl-, there is only one set of Euler angles. Using Euler angles as intermolecular vibrational coordinates is advantageous because in many cases coupling between them and coordinates that describe the shape of the monomers is unimportant. The monomers are not assumed to be rigid. In the most efficient calculation, vibrational wavefunctions of the monomers are used as contracted basis functions. Energy levels are calculated using the Lanczos algorithm.

Venous gas emboli are involved in post-dive macro, but not microvascular dysfunction.

PubMed

Lambrechts, Kate; Balestra, Costantino; Theron, Michaël; Henckes, Anne; Galinat, Hubert; Mignant, Fanny; Belhomme, Marc; Pontier, Jean-Michel; Guerrero, François

2017-02-01

Previous studies have shown vascular dysfunction of main conductance arteries and microvessels after diving. We aim to evaluate the impact of bubble formation on vascular function and haemostasis. To achieve this, we used a vibration preconditioning to influence bubble levels without changing any other parameters linked to the dive. Twentty-six divers were randomly assigned to one of three groups: (1) the "vibrations-dive" group (VD; n = 9) was exposed to a whole-body vibration session 30 min prior the dive; (2) the "diving" group (D; n = 9) served as a control for the effect of the diving protocol; (3) The "vibration" protocol (V; n = 8) allowed us to assess the effect of vibrations without diving. Macro- and microvascular function was assessed for each subject before and after the dive, subsequently. Bubble grades were monitored with Doppler according to the Spencer grading system. Blood was taken before and after the protocol to assess any change of platelets or endothelial function. Bubble formation was lower in the VD than the diving group. The other measured parameters remained unchanged after the "vibration" protocol alone. Diving alone induced macrovascular dysfunction, and increased PMP and thrombin generation. Those parameters were no longer changed in the VD group. Conversely, a microvascular dysfunction persists despite a significant decrease of circulating bubbles. Finally, the results of this study suggest that macro- but not microvascular impairment results at least partly from bubbles, possibly related to platelet activation and generation of pro-coagulant microparticles.

The effects of repetitive vibration on sensorineural function: biomarkers of sensorineural injury in an animal model of metabolic syndrome

PubMed Central

Kiedrowski, Megan; Waugh, Stacey; Miller, Roger; Johnson, Claud; Krajnak, Kristine

2016-01-01

Exposure to hand-transmitted vibration in the work-place can result in the loss of sensation and pain in workers. These effects may be exacerbated by pre-existing conditions such as diabetes or the presence of primary Raynaud's phenomena. The goal of these studies was to use an established model of vibration-induced injury in Zucker rats. Lean Zucker rats have a normal metabolic profile, while obese Zucker rats display symptoms of metabolic disorder or Type II diabetes. This study examined the effects of vibration in obese and lean rats. Zucker rats were exposed to 4 h of vibration for 10 consecutive days at a frequency of 125 Hz and acceleration of 49 m/s2 for 10 consecutive days. Sensory function was checked using transcutaneous electrical stimulation on days 1, 5 and 9 of the exposure. Once the study was complete the ventral tail nerves, dorsal root ganglia and spinal cord were dissected, and levels of various transcripts involved in sensorineural dysfunction were measured. Sensorineural dysfunction was assessed using transcutaneous electrical stimulation. Obese Zucker rats displayed very few changes in sensorineural function. However they did display significant changes in transcript levels for factors involved in synapse formation, peripheral nerve remodeling, and inflammation. The changes in transcript levels suggested that obese Zucker rats had some level of sensory nerve injury prior to exposure, and that exposure to vibration activated pathways involved in injury and re-innervation. PMID:26433044

Theory of action spectroscopy for single-molecule reactions induced by vibrational excitations with STM

NASA Astrophysics Data System (ADS)

Frederiksen, T.; Paulsson, M.; Ueba, H.

2014-01-01

A theory of action spectroscopy, i.e., a reaction rate or yield as a function of bias voltage, is presented for single-molecule reactions induced by the inelastic tunneling current with a scanning tunneling microscope. A formula for the reaction yield is derived using the adsorbate resonance model, which provides a versatile tool to analyze vibrationally mediated reactions of single adsorbates on conductive surfaces. This allows us to determine the energy quantum of the excited vibrational mode, the effective broadening of the vibrational density of states (as described by Gaussian or Lorentzian functions), and a prefactor characterizing the elementary process behind the reaction. The underlying approximations are critically discussed. We point out that observation of reaction yields at both bias voltage polarities can provide additional insight into the adsorbate density of states near the Fermi level. As an example, we apply the theory to the case of flip motion of a hydroxyl dimer (OD)2 on Cu(110) which was experimentally observed by Kumagai et al. [Phys. Rev. B 79, 035423 (2009), 10.1103/PhysRevB.79.035423]. In combination with density functional theory calculations for the vibrational modes, the vibrational damping due to electron-hole pair generation, and the potential energy landscape for the flip motion, a detailed microscopic picture for the switching process is established. This picture reveals that the predominant mechanism is excitation of the OD stretch modes which couple anharmonically to the low-energy frustrated rotation mode.

On global optimization using an estimate of Lipschitz constant and simplicial partition

NASA Astrophysics Data System (ADS)

Gimbutas, Albertas; Žilinskas, Antanas

2016-10-01

A new algorithm is proposed for finding the global minimum of a multi-variate black-box Lipschitz function with an unknown Lipschitz constant. The feasible region is initially partitioned into simplices; in the subsequent iteration, the most suitable simplices are selected and bisected via the middle point of the longest edge. The suitability of a simplex for bisection is evaluated by minimizing of a surrogate function which mimics the lower bound for the considered objective function over that simplex. The surrogate function is defined using an estimate of the Lipschitz constant and the objective function values at the vertices of a simplex. The novelty of the algorithm is the sophisticated method of estimating the Lipschitz constant, and the appropriate method to minimize the surrogate function. The proposed algorithm was tested using 600 random test problems of different complexity, showing competitive results with two popular advanced algorithms which are based on similar assumptions.

Design and Operation of a Vibration-Acoustic-Thermal Apparatus for Identifying Variations in Free and Forced Response of Sandwich Panels Due to Combined Loading

NASA Astrophysics Data System (ADS)

Ellmer, Claudia; Adams, Douglas E.; White, Jonathan R.; Jata, Kumar

2008-02-01

Combined vibration, thermal, and acoustic environments cause significant changes in the free and forced response characteristics of spacecraft metallic, ceramic, and carbon thermal protection systems, exhaust wash structures in fixed wing aircraft, and ground vehicle components exposed to blast loading. When structural components become damaged, the effects of combined loads are even more apparent on the structural response. A new combined vibration-acoustic-thermal apparatus designed to simultaneously expose specimens up to 4' by 4' with 10 g vibration up to either 100 Hz or 1 inch displacement vibrations, 140 dB acoustic pressures, and >400 °F temperatures will first be described in this paper. Then observations from experiments conducted on a sandwich metallic panel exposed to thermal loads will be described. Modal impact and active sensor data will be utilized to extract frequency response function models that change as a function of the loading. These frequency response models indicate significant changes in the free response properties of the panel. For example, it will be shown that temperature changes cause the resonant frequencies of the panel to decrease resulting in higher response amplitudes. Likewise, acoustic pressure loads distributed across the panel will be shown to change as a function of temperature.

Nonlinear finite amplitude vibrations of sharp-edged beams in viscous fluids

NASA Astrophysics Data System (ADS)

Aureli, M.; Basaran, M. E.; Porfiri, M.

2012-03-01

In this paper, we study flexural vibrations of a cantilever beam with thin rectangular cross section submerged in a quiescent viscous fluid and undergoing oscillations whose amplitude is comparable with its width. The structure is modeled using Euler-Bernoulli beam theory and the distributed hydrodynamic loading is described by a single complex-valued hydrodynamic function which accounts for added mass and fluid damping experienced by the structure. We perform a parametric 2D computational fluid dynamics analysis of an oscillating rigid lamina, representative of a generic beam cross section, to understand the dependence of the hydrodynamic function on the governing flow parameters. We find that increasing the frequency and amplitude of the vibration elicits vortex shedding and convection phenomena which are, in turn, responsible for nonlinear hydrodynamic damping. We establish a manageable nonlinear correction to the classical hydrodynamic function developed for small amplitude vibration and we derive a computationally efficient reduced order modal model for the beam nonlinear oscillations. Numerical and theoretical results are validated by comparison with ad hoc designed experiments on tapered beams and multimodal vibrations and with data available in the literature. Findings from this work are expected to find applications in the design of slender structures of interest in marine applications, such as biomimetic propulsion systems and energy harvesting devices.

Lifetimes and wave functions of ozone metastable vibrational states near the dissociation limit in a full-symmetry approach

NASA Astrophysics Data System (ADS)

Lapierre, David; Alijah, Alexander; Kochanov, Roman; Kokoouline, Viatcheslav; Tyuterev, Vladimir

2016-10-01

Energies and lifetimes (widths) of vibrational states above the lowest dissociation limit of O163 were determined using a previously developed efficient approach, which combines hyperspherical coordinates and a complex absorbing potential. The calculations are based on a recently computed potential energy surface of ozone determined with a spectroscopic accuracy [Tyuterev et al., J. Chem. Phys. 139, 134307 (2013), 10.1063/1.4821638]. The effect of permutational symmetry on rovibrational dynamics and the density of resonance states in O3 is discussed in detail. Correspondence between quantum numbers appropriate for short- and long-range parts of wave functions of the rovibrational continuum is established. It is shown, by symmetry arguments, that the allowed purely vibrational (J =0 ) levels of O163 and O183, both made of bosons with zero nuclear spin, cannot dissociate on the ground-state potential energy surface. Energies and wave functions of bound states of the ozone isotopologue O163 with rotational angular momentum J =0 and 1 up to the dissociation threshold were also computed. For bound levels, good agreement with experimental energies is found: The rms deviation between observed and calculated vibrational energies is 1 cm-1. Rotational constants were determined and used for a simple identification of vibrational modes of calculated levels.

Theoretical Study of the Electric Dipole Moment Function of the CIO Molecule

NASA Technical Reports Server (NTRS)

Pettersson, Lars G. M.; Langhoff, Stephen R.; Chong, Delano P.

1986-01-01

The potential energy function and electric dipole moment function (EDMF) are computed for CIO Chi(sup 2)Pi using several different techniques to include electron correlation. The EDMF is used to compute Einstein coefficients, vibrational lifetimes, and dipole moments in higher vibrational levels. Remaining questions concerning the position of the maximum of the EDMF may be resolved through experimental measurement of dipole moments of higher vibrational levels. The band strength of the 1-0 fundamental transition is computed to be 12 +/- 2 /sq cm atm in good agreement with three experimental values, but larger than a recent value of 5 /sq cm atm determined from infrared heterodyne spectroscopy. The theoretical methods used include SCF, CASSCF, multireference singles plus doubles configuration interaction (MRCI) and contracted CI, coupled pair functional (CPF), and a modified version of the CPF method. The results obtained using the different methods are critically compared.

Vibration analysis and transient response of a functionally graded piezoelectric curved beam with general boundary conditions

NASA Astrophysics Data System (ADS)

Su, Zhu; Jin, Guoyong; Ye, Tiangui

2016-06-01

The paper presents a unified solution for free and transient vibration analyses of a functionally graded piezoelectric curved beam with general boundary conditions within the framework of Timoshenko beam theory. The formulation is derived by means of the variational principle in conjunction with a modified Fourier series which consists of standard Fourier cosine series and supplemented functions. The mechanical and electrical properties of functionally graded piezoelectric materials (FGPMs) are assumed to vary continuously in the thickness direction and are estimated by Voigt’s rule of mixture. The convergence, accuracy and reliability of the present formulation are demonstrated by comparing the present solutions with those from the literature and finite element analysis. Numerous results for FGPM beams with different boundary conditions, geometrical parameters as well as material distributions are given. Moreover, forced vibration of the FGPM beams subjected to dynamic loads and general boundary conditions are also investigated.

Clustering of galaxies with f(R) gravity

NASA Astrophysics Data System (ADS)

Capozziello, Salvatore; Faizal, Mir; Hameeda, Mir; Pourhassan, Behnam; Salzano, Vincenzo; Upadhyay, Sudhaker

2018-02-01

Based on thermodynamics, we discuss the galactic clustering of expanding Universe by assuming the gravitational interaction through the modified Newton's potential given by f(R) gravity. We compute the corrected N-particle partition function analytically. The corrected partition function leads to more exact equations of state of the system. By assuming that the system follows quasi-equilibrium, we derive the exact distribution function that exhibits the f(R) correction. Moreover, we evaluate the critical temperature and discuss the stability of the system. We observe the effects of correction of f(R) gravity on the power-law behaviour of particle-particle correlation function also. In order to check the feasibility of an f(R) gravity approach to the clustering of galaxies, we compare our results with an observational galaxy cluster catalogue.

Investigating the sources of variability in the dynamic response of built-up structures through a linear analytical model

NASA Astrophysics Data System (ADS)

Abolfathi, Ali; O'Boy, Dan J.; Walsh, Stephen J.; Fisher, Stephen A.

2017-01-01

It is well established that the dynamic response of a number of nominally identical built-up structures are often different and the variability increases with increasing complexity of the structure. Furthermore, the effects of the different parameters, for example the variation in joint locations or the range of the Young's modulus, on the dynamic response of the system are not the same. In this paper, the effects of different material and geometric parameters on the variability of a vibration transfer function are compared using an analytical model of a simple linear built-up structure that consist of two plates connected by a single mount. Similar results can be obtained if multiple mounts are used. The scope of this paper is limited to a low and medium frequency range where usually deterministic models are used for vibrational analysis. The effect of the mount position and also the global variation in the properties of the plate, such as modulus of elasticity or thickness, is higher on the variability of vibration transfer function than the effect of the mount properties. It is shown that the vibration transfer function between the plates is independent of the mount property if a stiff enough mount with a small mass is implemented. For a soft mount, there is a direct relationship between the mount impedance and the variation in the vibration transfer function. Furthermore, there are a range of mount stiffnesses between these two extreme cases at which the vibration transfer function is more sensitive to changes in the stiffness of the mount than when compared to a soft mount. It is found that the effect of variation in the mount damping and the mount mass on the variability is negligible. Similarly, the effect of the plate damping on the variability is not significant.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

NASA Astrophysics Data System (ADS)

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-01

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ˜100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivera-Rivera, Luis A.; Wagner, Albert F.; Sewell, Thomas D.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is similar to 100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit withmore » the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities. (C) 2015 AIP Publishing LLC.« less

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath.

PubMed

Rivera-Rivera, Luis A; Wagner, Albert F; Sewell, Thomas D; Thompson, Donald L

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatz function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane "simultaneously" colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.

Pressure effects on the relaxation of an excited nitromethane molecule in an argon bath

DOE Office of Scientific and Technical Information (OSTI.GOV)

Rivera-Rivera, Luis A.; Sewell, Thomas D.; Thompson, Donald L.

2015-01-07

Classical molecular dynamics simulations were performed to study the relaxation of nitromethane in an Ar bath (of 1000 atoms) at 300 K and pressures 10, 50, 75, 100, 125, 150, 300, and 400 atm. The molecule was instantaneously excited by statistically distributing 50 kcal/mol among the internal degrees of freedom. At each pressure, 1000 trajectories were integrated for 1000 ps, except for 10 atm, for which the integration time was 5000 ps. The computed ensemble-averaged rotational energy decay is ∼100 times faster than the vibrational energy decay. Both rotational and vibrational decay curves can be satisfactorily fit with the Lendvay-Schatzmore » function, which involves two parameters: one for the initial rate and one for the curvature of the decay curve. The decay curves for all pressures exhibit positive curvature implying the rate slows as the molecule loses energy. The initial rotational relaxation rate is directly proportional to density over the interval of simulated densities, but the initial vibrational relaxation rate decreases with increasing density relative to the extrapolation of the limiting low-pressure proportionality to density. The initial vibrational relaxation rate and curvature are fit as functions of density. For the initial vibrational relaxation rate, the functional form of the fit arises from a combinatorial model for the frequency of nitromethane “simultaneously” colliding with multiple Ar atoms. Roll-off of the initial rate from its low-density extrapolation occurs because the cross section for collision events with L Ar atoms increases with L more slowly than L times the cross section for collision events with one Ar atom. The resulting density-dependent functions of the initial rate and curvature represent, reasonably well, all the vibrational decay curves except at the lowest density for which the functions overestimate the rate of decay. The decay over all gas phase densities is predicted by extrapolating the fits to condensed-phase densities.« less

VizieR Online Data Catalog: Thermodynamic quantities of molecular hydrogen (Popovas+, 2016)

NASA Astrophysics Data System (ADS)

Popovas, A.; Jorgensen, U. G.

2016-07-01

New partition functions for equilibrium, normal, and ortho and para hydrogen are calculated and thermodynamic quantities are reported for the temperature range 1-20000K. Our results are compared to previous estimates in the literature. The calculations are not limited to the ground electronic state, but include all bound and quasi-bound levels of excited electronic states. Dunham coefficients of these states of H2 are also reported. Reported internal partition functions and thermodynamic quantities in the present work are shown to be more accurate than previously available data. (4 data files).

Intramolecular energy transfer and mode-specific effects in unimolecular reactions of 1,2-difluoroethane

NASA Astrophysics Data System (ADS)

Raff, Lionel M.

1989-06-01

The unimolecular decomposition reactions of 1,2-difluoroethane upon mode-specific excitation to a total internal energy of 7.5 eV are investigated using classical trajectory methods and a previously formulated empirical potential-energy surface. The decomposition channels for 1,2-difluoroethane are, in order of importance, four-center HF elimination, C-C bond rupture, and hydrogen-atom dissociation. This order is found to be independent of the particular vibrational mode excited. Neither fluorine-atom nor F2 elimination reactions are ever observed even though these dissociation channels are energetically open. For four-center HF elimination, the average fraction of the total energy partitioned into internal HF motion varies between 0.115-0.181 depending upon the particular vibrational mode initially excited. The internal energy of the fluoroethylene product lies in the range 0.716-0.776. Comparison of the present results with those previously obtained for a random distribution of the initial 1,2-difluoroethane internal energy [J. Phys. Chem. 92, 5111 (1988)], shows that numerous mode-specific effects are present in these reactions in spite of the fact that intramolecular energy transfer rates for this system are 5.88-25.5 times faster than any of the unimolecular reaction rates. Mode-specific excitation always leads to a total decomposition rate significantly larger than that obtained for a random distribution of the internal energy. Excitation of different 1,2-difluoroethane vibrational modes is found to produce as much as a 51% change in the total decomposition rate. Mode-specific effects are also seen in the product energy partitioning. The rate coefficients for decomposition into the various channels are very sensitive to the particular mode excited. A comparison of the calculated mode-specific effects with the previously determined mode-to-mode energy transfer rate coefficients [J. Chem. Phys. 89, 5680 (1988)] shows that, to some extent, the presence of mode-specific chemistry is correlated with the magnitude of the energy transfer rate. However, the particular pathways for energy flow seem to be more important than the magnitude of the rate coefficients. It is suggested that the propensity for the energy to remain isolated in small subset of modes, such as the CH2F deformation modes or the rocking modes, is primarily responsible for the observation of mode-specific chemistry. The results clearly demonstrate that an intramolecular energy transfer rate that is fast relative to the unimolecular reaction rate is not a sufficient condition to ensure the absence of mode-specific chemical effects.

Recursions for the exchangeable partition function of the seedbank coalescent.

PubMed

Kurt, Noemi; Rafler, Mathias

2017-04-01

For the seedbank coalescent with mutation under the infinite alleles assumption, which describes the gene genealogy of a population with a strong seedbank effect subject to mutations, we study the distribution of the final partition with mutation. This generalizes the coalescent with freeze by Dong et al. (2007) to coalescents where ancestral lineages are blocked from coalescing. We derive an implicit recursion which we show to have a unique solution and give an interpretation in terms of absorption problems of a random walk. Moreover, we derive recursions for the distribution of the number of blocks in the final partition. Copyright © 2017 Elsevier Inc. All rights reserved.

Vibration over the larynx increases swallowing and cortical activation for swallowing.

PubMed

Mulheren, Rachel W; Ludlow, Christy L

2017-09-01

Sensory input can alter swallowing control in both the cortex and brainstem. Electrical stimulation of superior laryngeal nerve afferents increases reflexive swallowing in animals, with different frequencies optimally effective across species. Here we determined 1 ) if neck vibration overlying the larynx affected the fundamental frequency of the voice demonstrating penetration of vibration into the laryngeal tissues, and 2 ) if vibration, in comparison with sham, increased spontaneous swallowing and enhanced cortical hemodynamic responses to swallows in the swallowing network. A device with two motors, one over each thyroid lamina, delivered intermittent 10-s epochs of vibration. We recorded swallows and event-related changes in blood oxygenation level to swallows over the motor and sensory swallowing cortexes bilaterally using functional near infrared spectroscopy. Ten healthy participants completed eight 20-min conditions in counterbalanced order with either epochs of continuous vibration at 30, 70, 110, 150, and 70 + 110 Hz combined, 4-Hz pulsed vibration at 70 + 110 Hz, or two sham conditions without stimulation. Stimulation epochs were separated by interstimulus intervals varying between 30 and 45 s in duration. Vibration significantly reduced the fundamental frequency of the voice compared with no stimulation demonstrating that vibration penetrated laryngeal tissues. Vibration at 70 and at 150 Hz increased spontaneous swallowing compared with sham. Hemodynamic responses to swallows in the motor cortex were enhanced during conditions containing stimulation compared with sham. As vibratory stimulation on the neck increased spontaneous swallowing and enhanced cortical activation for swallows in healthy participants, it may be useful for enhancing swallowing in patients with dysphagia. NEW & NOTEWORTHY Vibratory stimulation at 70 and 150 Hz on the neck overlying the larynx increased the frequency of spontaneous swallowing. Simultaneously vibration also enhanced hemodynamic responses in the motor cortex to swallows when recorded with functional near-infrared spectroscopy (fNIRS). As vibrotactile stimulation on the neck enhanced cortical activation for swallowing in healthy participants, it may be useful for enhancing swallowing in patients with dysphagia. Copyright © 2017 the American Physiological Society.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Matanovic, Ivana; Atanassov, Plamen; Kiefer, Boris

The structural equilibrium parameters, the adsorption energies, and the vibrational frequencies of the nitrogen molecule and the hydrogen atom adsorbed on the (111) surface of rhodium have been investigated using different generalized-gradient approximation (GGA), nonlocal correlation, meta-GGA, and hybrid functionals, namely, Perdew, Burke, and Ernzerhof (PBE), Revised-RPBE, vdW-DF, Tao, Perdew, Staroverov, and Scuseria functional (TPSS), and Heyd, Scuseria, and Ernzerhof (HSE06) functional in the plane wave formalism. Among the five tested functionals, nonlocal vdW-DF and meta-GGA TPSS functionals are most successful in describing energetics of dinitrogen physisorption to the Rh(111) surface, while the PBE functional provides the correct chemisorption energymore » for the hydrogen atom. It was also found that TPSS functional produces the best vibrational spectra of the nitrogen molecule and the hydrogen atom on rhodium within the harmonic formalism with the error of 22.62 and 21.1% for the NAN stretching and RhAH stretching frequency. Thus, TPSS functional was proposed as a method of choice for obtaining vibrational spectra of low weight adsorbates on metallic surfaces within the harmonic approximation. At the anharmonic level, by decoupling the RhAH and NAN stretching modes from the bulk phonons and by solving one- and two-dimensional Schr€odinger equation associated with the RhAH, RhAN, and NAN potential energy we calculated the anharmonic correction for NAN and RhAH stretching modes as 231 cm21 and 277 cm21 at PBE level. Anharmonic vibrational frequencies calculated with the use of the hybrid HSE06 function are in best agreement with available experiments.« less

a Middle-Ear Reverse Transfer Function Computed from Vibration Measurements of Otoacoustic Emissions on the Ear Drum of the Guinea PIG

NASA Astrophysics Data System (ADS)

Dalhoff, Ernst; Turcanu, Diana; Gummer, Anthony W.

2009-02-01

Using distortion products measured as vibration of the umbo and as sound pressure in the ear canal of guinea pigs, we calculated the corresponding reverse transfer function. We compare the measurements with a middle-ear model taken from the literature and adapted to the guinea pig. A reasonable fit could be achieved. We conclude that the reverse transfer function will be useful to aid fitting a middle-ear model to measured transfer functions of human subjects.

Integrated Modular Avionics for Spacecraft: Earth Observation Use Case Demonstrator

NASA Astrophysics Data System (ADS)

Deredempt, Marie-Helene; Rossignol, Alain; Hyounet, Philippe

2013-08-01

Integrated Modular Avionics (IMA) for Space, as European Space Agency initiative, aimed to make applicable to space domain the time and space partitioning concepts and particularly the ARINC 653 standard [1][2]. Expected benefits of such an approach are development flexibility, capability to provide differential V&V for different criticality level functionalities and to integrate late or In-Orbit delivery. This development flexibility could improve software subcontracting, industrial organization and software reuse. Time and space partitioning technique facilitates integration of software functions as black boxes and integration of decentralized function such as star tracker in On Board Computer to save mass and power by limiting electronics resources. In aeronautical domain, Integrated Modular Avionics architecture is based on a network of LRU (Line Replaceable Unit) interconnected by AFDX (Avionic Full DupleX). Time and Space partitioning concept is applicable to LRU and provides independent partitions which inter communicate using ARINC 653 communication ports. Using End System (LRU component) intercommunication between LRU is managed in the same way than intercommunication between partitions in LRU. In such architecture an application developed using only communication port can be integrated in an LRU or another one without impacting the global architecture. In space domain, a redundant On Board Computer controls (ground monitoring TM) and manages the platform (ground command TC) in terms of power, solar array deployment, attitude, orbit, thermal, maintenance, failure detection and recovery isolation. In addition, Payload units and platform units such as RIU, PCDU, AOCS units (Star tracker, Reaction wheels) are considered in this architecture. Interfaces are mainly realized through MIL-STD-1553B busses and SpaceWire and this could be considered as the main constraint for IMA implementation in space domain. During the first phase of IMA SP project, ARINC653 impact was analyzed. Requirements and architecture for space domain were defined [3][4] and System Executive platforms (based on Xtratum, Pike OS, and AIR) were developed with RTEMS as Guest OS. This paper focuses on the demonstrator developed by Astrium as part of IMA SP project. This demonstrator has the objective to confirm operational software partitioning feasibility above Xtratum System Executive Platform with acceptable CPU overhead.

Statistical mechanical estimation of the free energy of formation of E. coli biomass for use with macroscopic bioreactor balances.

PubMed

Grosz, R; Stephanopoulos, G

1983-09-01

The need for the determination of the free energy of formation of biomass in bioreactor second law balances is well established. A statistical mechanical method for the calculation of the free energy of formation of E. coli biomass is introduced. In this method, biomass is modelled to consist of a system of biopolymer networks. The partition function of this system is proposed to consist of acoustic and optical modes of vibration. Acoustic modes are described by Tarasov's model, the parameters of which are evaluated with the aid of low-temperature calorimetric data for the crystalline protein bovine chymotrypsinogen A. The optical modes are described by considering the low-temperature thermodynamic properties of biological monomer crystals such as amino acid crystals. Upper and lower bounds are placed on the entropy to establish the maximum error associated with the statistical method. The upper bound is determined by endowing the monomers in biomass with ideal gas properties. The lower bound is obtained by limiting the monomers to complete immobility. On this basis, the free energy of formation is fixed to within 10%. Proposals are made with regard to experimental verification of the calculated value and extension of the calculation to other types of biomass.

A novel mechanism of cochlear excitation during simultaneous stimulation and pressure relief through the round window

PubMed Central

Weddell, Thomas D.; Yarin, Yury M.; Drexl, Markus; Russell, Ian J.; Elliott, Stephen J.; Lukashkin, Andrei N.

2014-01-01

The round window (RW) membrane provides pressure relief when the cochlea is excited by sound. Here, we report measurements of cochlear function from guinea pigs when the cochlea was stimulated at acoustic frequencies by movements of a miniature magnet which partially occluded the RW. Maximum cochlear sensitivity, corresponding to subnanometre magnet displacements at neural thresholds, was observed for frequencies around 20 kHz, which is similar to that for acoustic stimulation. Neural response latencies to acoustic and RW stimulation were similar and taken to indicate that both means of stimulation resulted in the generation of conventional travelling waves along the cochlear partition. It was concluded that the relatively high impedance of the ossicles, as seen from the cochlea, enabled the region of the RW not occluded by the magnet, to act as a pressure shunt during RW stimulation. We propose that travelling waves, similar to those owing to acoustic far-field pressure changes, are driven by a jet-like, near-field component of a complex pressure field, which is generated by the magnetically vibrated RW. Outcomes of research described here are theoretical and practical design principles for the development of new types of hearing aids, which use near-field, RW excitation of the cochlea. PMID:24501274

The dissociation of vibrationally excited CH3OSO radicals and their photolytic precursor, methoxysulfinyl chloride.

PubMed

Alligood, Bridget W; Womack, Caroline C; Straus, Daniel B; Blase, Frances R; Butler, Laurie J

2011-05-21

The dissociation dynamics of methoxysulfinyl radicals generated from the photodissociation of CH(3)OS(O)Cl at 248 nm is investigated using both a crossed laser-molecular beam scattering apparatus and a velocity map imaging apparatus. There is evidence of only a single photodissociation channel of the precursor: S-Cl fission to produce Cl atoms and CH(3)OSO radicals. Some of the vibrationally excited CH(3)OSO radicals undergo subsequent dissociation to CH(3) + SO(2). The velocities of the detected CH(3) and SO(2) products show that the dissociation occurs via a transition state having a substantial barrier beyond the endoergicity; appropriately, the distribution of velocities imparted to these momentum-matched products is fit by a broad recoil kinetic energy distribution extending out to 24 kcal/mol in translational energy. Using 200 eV electron bombardment detection, we also detect the CH(3)OSO radicals that have too little internal energy to dissociate. These radicals are observed both at the parent CH(3)OSO(+) ion as well as at the CH(3)(+) and SO(2)(+) daughter ions; they are distinguished by virtue of the velocity imparted in the original photolytic step. The detected velocities of the stable radicals are roughly consistent with the calculated barriers (both at the CCSD(T) and G3B3 levels of theory) for the dissociation of CH(3)OSO to CH(3) + SO(2) when we account for the partitioning of internal energy between rotation and vibration as the CH(3)OSOCl precursor dissociates. © 2011 American Institute of Physics.

Planetary Gears Feature Extraction and Fault Diagnosis Method Based on VMD and CNN.

PubMed

Liu, Chang; Cheng, Gang; Chen, Xihui; Pang, Yusong

2018-05-11

Given local weak feature information, a novel feature extraction and fault diagnosis method for planetary gears based on variational mode decomposition (VMD), singular value decomposition (SVD), and convolutional neural network (CNN) is proposed. VMD was used to decompose the original vibration signal to mode components. The mode matrix was partitioned into a number of submatrices and local feature information contained in each submatrix was extracted as a singular value vector using SVD. The singular value vector matrix corresponding to the current fault state was constructed according to the location of each submatrix. Finally, by training a CNN using singular value vector matrices as inputs, planetary gear fault state identification and classification was achieved. The experimental results confirm that the proposed method can successfully extract local weak feature information and accurately identify different faults. The singular value vector matrices of different fault states have a distinct difference in element size and waveform. The VMD-based partition extraction method is better than ensemble empirical mode decomposition (EEMD), resulting in a higher CNN total recognition rate of 100% with fewer training times (14 times). Further analysis demonstrated that the method can also be applied to the degradation recognition of planetary gears. Thus, the proposed method is an effective feature extraction and fault diagnosis technique for planetary gears.

Planetary Gears Feature Extraction and Fault Diagnosis Method Based on VMD and CNN

PubMed Central

Cheng, Gang; Chen, Xihui

2018-01-01

Given local weak feature information, a novel feature extraction and fault diagnosis method for planetary gears based on variational mode decomposition (VMD), singular value decomposition (SVD), and convolutional neural network (CNN) is proposed. VMD was used to decompose the original vibration signal to mode components. The mode matrix was partitioned into a number of submatrices and local feature information contained in each submatrix was extracted as a singular value vector using SVD. The singular value vector matrix corresponding to the current fault state was constructed according to the location of each submatrix. Finally, by training a CNN using singular value vector matrices as inputs, planetary gear fault state identification and classification was achieved. The experimental results confirm that the proposed method can successfully extract local weak feature information and accurately identify different faults. The singular value vector matrices of different fault states have a distinct difference in element size and waveform. The VMD-based partition extraction method is better than ensemble empirical mode decomposition (EEMD), resulting in a higher CNN total recognition rate of 100% with fewer training times (14 times). Further analysis demonstrated that the method can also be applied to the degradation recognition of planetary gears. Thus, the proposed method is an effective feature extraction and fault diagnosis technique for planetary gears. PMID:29751671

FT-IR, FT-Raman, NMR spectra, density functional computations of the vibrational assignments (for monomer and dimer) and molecular geometry of anticancer drug 7-amino-2-methylchromone

NASA Astrophysics Data System (ADS)

Mariappan, G.; Sundaraganesan, N.

2014-04-01

Vibrational assignments for the 7-amino-2-methylchromone (abbreviated as 7A2MC) molecule using a combination of experimental vibrational spectroscopic measurements and ab initio computational methods are reported. The optimized geometry, intermolecular hydrogen bonding, first order hyperpolarizability and harmonic vibrational wavenumbers of 7A2MC have been investigated with the help of B3LYP density functional theory method. The calculated molecular geometry parameters, the theoretically computed vibrational frequencies for monomer and dimer and relative peak intensities were compared with experimental data. DFT calculations using the B3LYP method and 6-31 + G(d,p) basis set were found to yield results that are very comparable to experimental IR and Raman spectra. Detailed vibrational assignments were performed with DFT calculations and the potential energy distribution (PED) obtained from the Vibrational Energy Distribution Analysis (VEDA) program. Natural Bond Orbital (NBO) study revealed the characteristics of the electronic delocalization of the molecular structure. 13C and 1H NMR spectra have been recorded and 13C and 1H nuclear magnetic resonance chemical shifts of the molecule have been calculated using the gauge independent atomic orbital (GIAO) method. Furthermore, All the possible calculated values are analyzed using correlation coefficients linear fitting equation and are shown strong correlation with the experimental data.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory

NASA Astrophysics Data System (ADS)

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S.; Flakus, H. T.; Oujia, Brahim

2015-02-01

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed.

Molecular structure, vibrational spectra, AIM, HOMO-LUMO, NBO, UV, first order hyperpolarizability, analysis of 3-thiophenecarboxylic acid monomer and dimer by Hartree-Fock and density functional theory.

PubMed

Issaoui, Noureddine; Ghalla, Houcine; Muthu, S; Flakus, H T; Oujia, Brahim

2015-02-05

In this work, the molecular structure, harmonic vibrational frequencies, UV, NBO and AIM of 3-thiophenecarboxilic acid (abbreviated as 3-TCA) monomer and dimer has been investigated. The FT-IR and FT-Raman spectra were recorded. The ground-state molecular geometry and vibrational frequencies have been calculated by using the Hartree-Fock (HF) and density functional theory (DFT)/B3LYP methods and 6-311++G(d,p) as a basis set. The fundamental vibrations were assigned on the basis of the total energy distribution (TED) of the vibrational modes, calculated with VEDA program. Comparison of the observed fundamental vibrational frequencies of 3-TCA with calculated results by HF and DFT methods indicates that B3LYP is better to HF method for molecular vibrational problems. The difference between the observed and scaled wavenumber values is very small. The theoretically predicted FT-IR and FT-Raman spectra of the title compound have been constructed. A study on the Mulliken atomic charges, the electronic properties were performed by time-dependent DFT (TD-DFT) approach, frontier molecular orbitals (HOMO-LUMO), molecular electrostatic potential (MEP) and thermodynamic properties have been performed. The electric dipole moment (μ) and the first hyperpolarizability (β) values of the investigated molecule have been also computed. Copyright © 2014 Elsevier B.V. All rights reserved.

Vibrational Softening of a Protein on Ligand Binding

DOE Office of Scientific and Technical Information (OSTI.GOV)

Balog, Erica; Perahia, David; Smith, Jeremy C

2011-01-01

Neutron scattering experiments have demonstrated that binding of the cancer drug methotrexate softens the low-frequency vibrations of its target protein, dihydrofolate reductase (DHFR). Here, this softening is fully reproduced using atomic detail normal-mode analysis. Decomposition of the vibrational density of states demonstrates that the largest contributions arise from structural elements of DHFR critical to stability and function. Mode-projection analysis reveals an increase of the breathing-like character of the affected vibrational modes consistent with the experimentally observed increased adiabatic compressibility of the protein on complexation.

Rotational-vibrational coupling in the theory of electron-molecule scattering

NASA Technical Reports Server (NTRS)

Temkin, A.; Sullivan, E. C.

1974-01-01

The adiabatic-nuclei approximation of vibrational-rotational excitation of homonuclear diatomic molecules can be simply augmented to describe the vibrational-rotational coupling by including the dependence of the vibrational wave function on j. Appropriate formulas are given, and the theory, is applied to e-H2 excitation, whereby it is shown that deviations from the simple Born-Oppenheimer approximation measured by Wong and Schultz can be explained. More important, it can be seen that the inclusion of the j-dependent centrifugal term is essential for transitions involving high-rotational quantum numbers.

Comparison of different eigensolvers for calculating vibrational spectra using low-rank, sum-of-product basis functions

NASA Astrophysics Data System (ADS)

Leclerc, Arnaud; Thomas, Phillip S.; Carrington, Tucker

2017-08-01

Vibrational spectra and wavefunctions of polyatomic molecules can be calculated at low memory cost using low-rank sum-of-product (SOP) decompositions to represent basis functions generated using an iterative eigensolver. Using a SOP tensor format does not determine the iterative eigensolver. The choice of the interative eigensolver is limited by the need to restrict the rank of the SOP basis functions at every stage of the calculation. We have adapted, implemented and compared different reduced-rank algorithms based on standard iterative methods (block-Davidson algorithm, Chebyshev iteration) to calculate vibrational energy levels and wavefunctions of the 12-dimensional acetonitrile molecule. The effect of using low-rank SOP basis functions on the different methods is analysed and the numerical results are compared with those obtained with the reduced rank block power method. Relative merits of the different algorithms are presented, showing that the advantage of using a more sophisticated method, although mitigated by the use of reduced-rank SOP functions, is noticeable in terms of CPU time.

Estimation of the auto frequency response function at unexcited points using dummy masses

NASA Astrophysics Data System (ADS)

Hosoya, Naoki; Yaginuma, Shinji; Onodera, Hiroshi; Yoshimura, Takuya

2015-02-01

If structures with complex shapes have space limitations, vibration tests using an exciter or impact hammer for the excitation are difficult. Although measuring the auto frequency response function at an unexcited point may not be practical via a vibration test, it can be obtained by assuming that the inertia acting on a dummy mass is an external force on the target structure upon exciting a different excitation point. We propose a method to estimate the auto frequency response functions at unexcited points by attaching a small mass (dummy mass), which is comparable to the accelerometer mass. The validity of the proposed method is demonstrated by comparing the auto frequency response functions estimated at unexcited points in a beam structure to those obtained from numerical simulations. We also consider random measurement errors by finite element analysis and vibration tests, but not bias errors. Additionally, the applicability of the proposed method is demonstrated by applying it to estimate the auto frequency response function of the lower arm in a car suspension.

Distributed-effect optical fiber sensors for trusses and plates

NASA Technical Reports Server (NTRS)

Reichard, Karl; Lindner, Douglas K.

1991-01-01

Modal domain optical fiber sensors, or distributed effect sensors, for active vibration suppression in flexible structures are considered. Preliminary modeling results indicate that these sensors can be used to sense vibrations in a flexible beam and the signal can be used to damp vibrations in the beam. Weighted distributed-effect sensors can be used to implement high order compensators with low order functional observers.

Cantilever Beam Static and Dynamic Response Comparison with Mid-Point Bending for Thin MDF composite Panels

Treesearch

John F. Hunt; Houjiang Zhang; Zhiren Guo; Feng Fu

2013-01-01

A new cantilever beam apparatus has been developed to measure static and vibrational properties of small and thin samples of wood or composite panels. The apparatus applies a known displacement to a cantilever beam, measures its static load, then releases it into its natural first mode of transverse vibration. Free vibrational tip displacements as a function of time...

[Constitutional factors of resistance to the effects of local vibration].

PubMed

Shalaurov, A V; Shchedrina, A G

1989-01-01

The study directed at the improvement of vibration disease prevention shows that not only functional, but also constitutional and somatotypologic body characteristics should be taken into account in predicting resistance to the impact of local occupational vibration. Such approach is specified by the fact that the relation of the main body components affects the amount of the zone of tissues and organs involved into vibration process. The study of 300 assemblerriveters and metal workers engaged in mechanical assembly shows that workers with elevated content of fat tissue and relatively small amount of osteal and muscular tissue, i.e., representatives of the abdominal somatype, are most resistant to local vibration. When the content of osteal and muscular components increases and that of the fat one decreases (thoracic somatotype), resistance to local vibration experiences a significant decline. The dimensions of skin and fat folds of upper extremities are greatly correlated to local vibration resistance.

Effects of gear box vibration and mass imbalance on the dynamics of multi-stage gear transmissions

NASA Technical Reports Server (NTRS)

Choy, Fred K.; Tu, Yu K.; Zakrajsek, James J.; Townsend, Dennis P.

1991-01-01

The dynamic behavior of multistage gear transmission system, with the effects of gear-box-induced vibrations and rotor mass-imbalances is analyzed. The model method, using undamped frequencies and planar mode shapes, is used to reduce the degree-of-freedom of the system. The various rotor-bearing stages as well as lateral and torsional vibrations of each individual stage are coupled through localized gear-mesh-tooth interactions. Gear-box vibrations are coupled to the gear stage dynamics through bearing support forces. Transient and steady state dynamics of lateral and torsional vibrations of the geared system are examined in both time and frequency domain. A typical three-staged geared system is used as an example. Effects of mass-imbalance and gear box vibrations on the system dynamic behavior are presented in terms of modal excitation functions for both lateral and torsional vibrations. Operational characteristics and conclusions are drawn from the results presented.

Vibrational response analysis of tires using a three-dimensional flexible ring-based model

NASA Astrophysics Data System (ADS)

Matsubara, Masami; Tajiri, Daiki; Ise, Tomohiko; Kawamura, Shozo

2017-11-01

Tire vibration characteristics influence noise, vibration, and harshness. Hence, there have been many investigations of the dynamic responses of tires. In this paper, we present new formulations for the prediction of tire tread vibrations below 150 Hz using a three-dimensional flexible ring-based model. The ring represents the tread including the belt, and the springs represent the tire sidewall stiffness. The equations of motion for lateral, longitudinal, and radial vibration on the tread are derived based on the assumption of inextensional deformation. Many of the associated numerical parameters are identified from experimental tests. Unlike most studies of flexible ring models, which mainly discussed radial and circumferential vibration, this study presents steady response functions concerning not only radial and circumferential but also lateral vibration using the three-dimensional flexible ring-based model. The results of impact tests described confirm the theoretical findings. The results show reasonable agreement with the predictions.

Effects of gear box vibration and mass imbalance on the dynamics of multistage gear transmission

NASA Technical Reports Server (NTRS)

Choy, F. K.; Tu, Y. K.; Zakrajsek, J. J.; Townsend, D. P.

1991-01-01

The dynamic behavior of multistage gear transmission system, with the effects of gear-box-induced vibrations and rotor mass-imbalances is analyzed. The model method, using undamped frequencies and planar mode shapes, is used to reduce the degree-of-freedom of the system. The various rotor-bearing stages as well as lateral and torsional vibrations of each individual stage are coupled through localized gear-mesh-tooth interactions. Gear-box vibrations are coupled to the gear stage dynamics through bearing support forces. Transient and steady state dynamics of lateral and torsional vibrations of the geared system are examined in both time and frequency domain. A typical three-staged geared system is used as an example. Effects of mass-imbalance and gear box vibrations on the system dynamic behavior are presented in terms of modal excitation functions for both lateral and torsional vibrations. Operational characteristics and conclusions are drawn from the results presented.

Method and apparatus for determining material structural integrity

DOEpatents

Pechersky, Martin

1996-01-01

A non-destructive method and apparatus for determining the structural integrity of materials by combining laser vibrometry with damping analysis techniques to determine the damping loss factor of a material. The method comprises the steps of vibrating the area being tested over a known frequency range and measuring vibrational force and velocity as a function of time over the known frequency range. Vibrational velocity is preferably measured by a laser vibrometer. Measurement of the vibrational force depends on the vibration method. If an electromagnetic coil is used to vibrate a magnet secured to the area being tested, then the vibrational force is determined by the amount of coil current used in vibrating the magnet. If a reciprocating transducer is used to vibrate a magnet secured to the area being tested, then the vibrational force is determined by a force gauge in the reciprocating transducer. Using known vibrational analysis methods, a plot of the drive point mobility of the material over the preselected frequency range is generated from the vibrational force and velocity measurements. The damping loss factor is derived from a plot of the drive point mobility over the preselected frequency range using the resonance dwell method and compared with a reference damping loss factor for structural integrity evaluation.

A novel vibration measurement and active control method for a hinged flexible two-connected piezoelectric plate

NASA Astrophysics Data System (ADS)

Qiu, Zhi-cheng; Wang, Xian-feng; Zhang, Xian-Min; Liu, Jin-guo

2018-07-01

A novel non-contact vibration measurement method using binocular vision sensors is proposed for piezoelectric flexible hinged plate. Decoupling methods of the bending and torsional low frequency vibration on measurement and driving control are investigated, using binocular vision sensors and piezoelectric actuators. A radial basis function neural network controller (RBFNNC) is designed to suppress both the larger and the smaller amplitude vibrations. To verify the non-contact measurement method and the designed controller, an experimental setup of the flexible hinged plate with binocular vision is constructed. Experiments on vibration measurement and control are conducted by using binocular vision sensors and the designed RBFNNC controllers, compared with the classical proportional and derivative (PD) control algorithm. The experimental measurement results demonstrate that the binocular vision sensors can detect the low-frequency bending and torsional vibration effectively. Furthermore, the designed RBF can suppress the bending vibration more quickly than the designed PD controller owing to the adjustment of the RBF control, especially for the small amplitude residual vibrations.

The vibrational Jahn-Teller effect in E⊗e systems

NASA Astrophysics Data System (ADS)

Thapaliya, Bishnu P.; Dawadi, Mahesh B.; Ziegler, Christopher; Perry, David S.

2015-10-01

The Jahn-Teller theorem is applied in the vibrational context where degenerate high-frequency vibrational states (E) are considered as adiabatic functions of low-frequency vibrational coordinates (e). For CH3CN and Cr(C6H6)(CO)3, the global minimum of the non-degenerate electronic potential energy surface occurs at the C3v geometry, but in CH3OH, the equilibrium geometry is far from the C3v reference geometry. In the former cases, the computed spontaneous Jahn-Teller distortion is exceptionally small. In methanol, the vibrational Jahn-Teller interaction results in the splitting of the degenerate E-type CH stretch into what have been traditionally assigned as the distinct ν2 and ν9 vibrational bands. The ab initio vibrational frequencies are fit precisely by a two-state high-order Jahn-Teller Hamiltonian (Viel and Eisfeld, 2004). The presence of vibrational conical intersections, including 7 for CH3OH, has implications for spectroscopy, for geometric phase, and for ultrafast localized non-adiabatic energy transfer.

Photon dispersion associated with optic-vibrations

NASA Astrophysics Data System (ADS)

Feng, P. X.

1999-05-01

In this communication, an effect of the damping coefficient on the dielectric function and dispersion is discussed. We recalculate Li's result [Li Xin-Qi, Yasuhiko Arakawa, Solid State Commun., 108 (1998) 211] and present a more general dielectric function associated with optic-vibrations. The relation between the phonon wavevector and the dispersion has also been obtained. The theoretical results show that the wavevector will obviously affect the profile of the dielectric function and result in the peak of the profile shift and increasing.

Molecular structure and spectroscopic characterization of Carbamazepine with experimental techniques and DFT quantum chemical calculations

NASA Astrophysics Data System (ADS)

Suhasini, M.; Sailatha, E.; Gunasekaran, S.; Ramkumaar, G. R.

2015-04-01

A systematic vibrational spectroscopic assignment and analysis of Carbamazepine has been carried out by using FT-IR, FT-Raman and UV spectral data. The vibrational analysis were aided by electronic structure calculations - ab initio (RHF) and hybrid density functional methods (B3LYP) performed with standard basis set 6-31G(d,p). Molecular equilibrium geometries, electronic energies, natural bond order analysis, harmonic vibrational frequencies and IR intensities have been computed. A detailed interpretation of the vibrational spectra of the molecule has been made on the basis of the calculated Potential Energy Distribution (PED) by VEDA program. UV-visible spectrum of the compound was also recorded and the electronic properties, such as HOMO and LUMO energies and λmax were determined by HF/6-311++G(d,p) Time-Dependent method. The thermodynamic functions of the title molecule were also performed using the RHF and DFT methods. The restricted Hartree-Fock and density functional theory-based nuclear magnetic resonance (NMR) calculation procedure was also performed, and it was used for assigning the 13C and 1H NMR chemical shifts of Carbamazepine.

Harvesting Vibrational Energy Using Material Work Functions

PubMed Central

Varpula, Aapo; Laakso, Sampo J.; Havia, Tahvo; Kyynäräinen, Jukka; Prunnila, Mika

2014-01-01

Vibration energy harvesters scavenge energy from mechanical vibrations to energise low power electronic devices. In this work, we report on vibration energy harvesting scheme based on the charging phenomenon occurring naturally between two bodies with different work functions. Such work function energy harvester (WFEH) is similar to electrostatic energy harvester with the fundamental distinction that neither external power supplies nor electrets are needed. A theoretical model and description of different operation modes of WFEHs are presented. The WFEH concept is tested with macroscopic experiments, which agree well with the model. The feasibility of miniaturizing WFEHs is shown by simulating a realistic MEMS device. The WFEH can be operated as a charge pump that pushes charge and energy into an energy storage element. We show that such an operation mode is highly desirable for applications and that it can be realised with either a charge shuttle or with switches. The WFEH is shown to give equal or better output power in comparison to traditional electrostatic harvesters. Our findings indicate that WFEH has great potential in energy harvesting applications. PMID:25348004

Investigation of Concrete Floor Vibration Using Heel-Drop Test

NASA Astrophysics Data System (ADS)

Azaman, N. A. Mohd; Ghafar, N. H. Abd; Azhar, A. F.; Fauzi, A. A.; Ismail, H. A.; Syed Idrus, S. S.; Mokhjar, S. S.; Hamid, F. F. Abd

2018-04-01

In recent years, there is an increased in floor vibration problems of structures like residential and commercial building. Vibration is defined as a serviceability issue related to the comfort of the occupant or damage equipment. Human activities are the main source of vibration in the building and it could affect the human comfort and annoyance of residents in the building when the vibration exceed the recommend level. A new building, Madrasah Tahfiz located at Yong Peng have vibration problem when load subjected on the first floor of the building. However, the limitation of vibration occurs on building is unknown. Therefore, testing is needed to determine the vibration behaviour (frequency, damping ratio and mode shape) of the building. Heel-drop with pace 2Hz was used in field measurement to obtain the vibration response. Since, the heel-drop test results would vary in light of person performance, test are carried out three time to reduce uncertainty. Natural frequency from Frequency Response Function analysis (FRF) is 17.4Hz, 16.8, 17.4Hz respectively for each test.

Effect of vibration duration on human discomfort. [passenger comfort and random vibration

NASA Technical Reports Server (NTRS)

Clevenson, S. A.; Dempsey, T. K.; Leatherwood, J. D.

1978-01-01

The duration effects of random vertical vibration on passenger discomfort were studied in a simulated section of an aircraft cabin configured to seat six persons in tourist-class style. Variables of the study included time of exposure (0.25 min to 60 min) and the rms amplitude of vibration (0.025g to 0.100g). The vibrations had a white noise spectrum with a bandwidth of 10 Hz centered at 5 Hz. Data indicate that the discomfort threshold occurred at an rms vertical acceleration level of 0.027g for all durations of vibration. However, for acceleration levels that exceeded the discomfort threshold, a systematic decrease in discomfort occurred as a function of increasing duration of vibration. For the range of accelerations used, the magnitude of the discomfort decrement was shown to be independent of acceleration level. The results suggest that discomfort from vertical vibration applied in the frequency range at which humans are most sensitive decreases with longer exposure, which is the opposite of the recommendation of the International Standard ISO 2631-1974 (E) Guide for the Evaluation of Human Exposure to Whole-Body Vibration.

Detection of magnetic moment in thin films with a home-made vibrating sample magnetometer

NASA Astrophysics Data System (ADS)

Jordán, D.; González-Chávez, D.; Laura, D.; León Hilario, L. M.; Monteblanco, E.; Gutarra, A.; Avilés-Félix, L.

2018-06-01

This paper explores the optimization of an array of pick-up coils in a home-made vibrating sample magnetometer for the detection of magnetic moment in thin films. Sensitivity function of a 4-coils Mallinson configuration was numerically studied for the determination of the physical dimensions that enhance the sensitivity of the magnetometer. By performing numerical simulations using the Biot-Savart law combined with the principle of reciprocity we were able to determine the maximum values of sensitivity and the influence of the separation of the coils on the sensitivity function. After the optimization of the pick-up coils, the vibrating sample magnetometer was able to detect the magnetic moment of a 100 nm-thickness Fe19 Ni81 magnetic thin film along and perpendicular to the in-plane anisotropy easy axis. The implemented vibrating sample magnetometer is able to detect changes in the magnetic moment of ∼ 2 × 10-4 emu.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Vidmer, Alexandre, E-mail: alexandre@vidmer.com; Sclauzero, Gabriele; Pasquarello, Alfredo

The infrared absorption spectra of jennite, tobermorite 14 Å, anomalous tobermorite 11 Å, and normal tobermorite 11 Å are simulated within a density-functional-theory scheme. The atomic coordinates and the cell parameters are optimized resulting in structures which agree with previous studies. The vibrational frequencies and modes are obtained for each mineral. The vibrational density of states is analyzed through extensive projections on silicon tetrahedra, oxygen atoms, OH groups, and water molecules. The coupling with the electric field is achieved through the use of density functional perturbation theory, which yields Born effective charges and dielectric constants. The simulated absorption spectra reproducemore » well the experimental spectra, thereby allowing for a detailed interpretation of the spectral features in terms of the underlying vibrational modes. In the far-infrared part of the absorption spectra, the interplay between Ca and Si related vibrations leads to differences which are sensitive to the calcium/silicon ratio of the mineral.« less

Structure, spectra and antioxidant action of ascorbic acid studied by density functional theory, Raman spectroscopic and nuclear magnetic resonance techniques.

PubMed

Singh, Gurpreet; Mohanty, B P; Saini, G S S

2016-02-15

Structure, vibrational and nuclear magnetic resonance spectra, and antioxidant action of ascorbic acid towards hydroxyl radicals have been studied computationally and in vitro by ultraviolet-visible, nuclear magnetic resonance and vibrational spectroscopic techniques. Time dependant density functional theory calculations have been employed to specify various electronic transitions in ultraviolet-visible spectra. Observed chemical shifts and vibrational bands in nuclear magnetic resonance and vibrational spectra, respectively have been assigned with the help of calculations. Changes in the structure of ascorbic acid in aqueous phase have been examined computationally and experimentally by recording Raman spectra in aqueous medium. Theoretical calculations of the interaction between ascorbic acid molecule and hydroxyl radical predicted the formation of dehydroascorbic acid as first product, which has been confirmed by comparing its simulated spectra with the corresponding spectra of ascorbic acid in presence of hydrogen peroxide. Copyright © 2015 Elsevier B.V. All rights reserved.

Local Complex Potential Based Time Dependent Wave Packet Approach to Calculation of Vibrational Excitation Cross-sections in e-N2, e-H2 and e-CO Scattering

NASA Astrophysics Data System (ADS)

Sarma, Manabendra; Singh, Raman K.; Mishra, Manoj K.

2007-12-01

Vibrational excitation cross-sections σn←m(E) in resonant e-N2, e-CO and e-H2 scattering are calculated from transition matrix elements Tn←m(E) obtained using Fourier transform of the cross correlation function <φn(R)|ψm(R,t)> where ψm(R,t); e-iHA-(R)t/ℏφm(R). Time evolution under the influence of the resonance anionic Hamiltonian HA-(A- = N2-/CO/H2-) is effected using Lanczos and fast Fourier transforms and the target (A) vibrational eigenfunctions φm(R) and φn(R) are calculated using Fourier grid Hamiltonian method applied to PE curve of the neutral target. The resulting vibrational excitation cross-section profiles provide reasonable agreement with experimental results and the cross correlation functions offer an unequivocal differentiation between the boomerang and impulse models.

Vibration Damping Via Acoustic Treatment Attached To Vehicle Body Panels

NASA Astrophysics Data System (ADS)

Gambino, Carlo

Currently, in the automotive industry, the control of noise and vibration is the subject of much research, oriented towards the creation of innovative solutions to improve the comfort of the vehicle and to reduce its cost and weight. This thesis fits into this particular framework, as it aims to investigate the possibility of integrating the functions of sound absorptioninsulation and vibration damping in a unique component. At present the bituminous viscoelastic treatments, which are bonded to the car body panels, take charge of the vibration damping, while the sound absorption and insulation is obtained by means of the poroacoustic treatments. The solution proposed here consists of employing porous materials to perform both these functions, thus allowing the partial or complete removal of the viscoelastic damping treatments from the car body. This should decrease the weight of the vehicle, reducing fuel consumption and emissions, and it might also benefit production costs.

Natural bond orbital analysis, electronic structure, non-linear properties and vibrational spectral analysis of L-histidinium bromide monohydrate: a density functional theory.

PubMed

Sajan, D; Joseph, Lynnette; Vijayan, N; Karabacak, M

2011-10-15

The spectroscopic properties of the crystallized nonlinear optical molecule L-histidinium bromide monohydrate (abbreviated as L-HBr-mh) have been recorded and analyzed by FT-IR, FT-Raman and UV techniques. The equilibrium geometry, vibrational wavenumbers and the first order hyperpolarizability of the crystal were calculated with the help of density functional theory computations. The optimized geometric bond lengths and bond angles obtained by using DFT (B3LYP/6-311++G(d,p)) show good agreement with the experimental data. The complete assignments of fundamental vibrations were performed on the basis of the total energy distribution (TED) of the vibrational modes, calculated with scaled quantum mechanics (SQM) method. The natural bond orbital (NBO) analysis confirms the occurrence of strong intra and intermolecular N-H⋯O hydrogen bonding. Copyright © 2011 Elsevier B.V. All rights reserved.

Vibrational and electronic spectroscopic studies of melatonin

NASA Astrophysics Data System (ADS)

Singh, Gurpreet; Abbas, J. M.; Dogra, Sukh Dev; Sachdeva, Ritika; Rai, Bimal; Tripathi, S. K.; Prakash, Satya; Sathe, Vasant; Saini, G. S. S.

2014-01-01

We report the infrared absorption and Raman spectra of melatonin recorded with 488 and 632.8 nm excitations in 3600-2700 and 1700-70 cm-1 regions. Further, we optimized molecular structure of the three conformers of melatonin within density functional theory calculations. Vibrational frequencies of all three conformers have also been calculated. Observed vibrational bands have been assigned to different vibrational motions of the molecules on the basis of potential energy distribution calculations and calculated vibrational frequencies. Observed band positions match well with the calculated values after scaling except Nsbnd H stretching mode frequencies. It is found that the observed and calculated frequencies mismatch of Nsbnd H stretching is due to intermolecular interactions between melatonin molecules.

Effect of partition board color on mood and autonomic nervous function.

PubMed

Sakuragi, Sokichi; Sugiyama, Yoshiki

2011-12-01

The purpose of this study was to evaluate the effects of the presence or absence (control) of a partition board and its color (red, yellow, blue) on subjective mood ratings and changes in autonomic nervous system indicators induced by a video game task. The increase in the mean Profile of Mood States (POMS) Fatigue score and mean Oppressive feeling rating after the task was lowest with the blue partition board. Multiple-regression analysis identified oppressive feeling and error scores on the second half of the task as statistically significant contributors to Fatigue. While explanatory variables were limited to the physiological indices, multiple-regression analysis identified a significant contribution of autonomic reactivity (assessed by heart rate variability) to Fatigue. These results suggest that a blue partition board would reduce task-induced subjective fatigue, in part by lowering the oppressive feeling of being enclosed during the task, possibly by increasing autonomic reactivity.

Diffusion, phase equilibria and partitioning experiments in the Ni-Fe-Ru system

NASA Technical Reports Server (NTRS)

Blum, Joel D.; Wasserburg, G. J.; Hutcheon, I. D.; Beckett, J. R.; Stolper, E. M.

1989-01-01

Results are presented on thin-film diffusion experiments designed to investigate phase equilibria in systems containing high concentrations of Pt-group elements, such as Ni-Fe-Ru-rich systems containing Pt, at temperatures of 1273, 1073, and 873 K. The rate of Ru diffusion in Ni was determined as a function of temperature, and, in addition, the degree of Pt and Ir partitioning between phases in a Ni-Fe-Ru-rich system and of V between phases in a Ni-Fe-O-rich system at 873 were determined. It was found that Pt preferentially partitions into the (gamma)Ni-Fe phase, whereas Ir prefers the (epsilon)Ru-Fe phase. V partitions strongly into Fe oxides relative to (gamma)Ni-Fe. These results have direct application to the origin and thermal history of the alloys rich in Pt-group elements in meteorites.

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation.

PubMed

Manzhos, Sergei; Carrington, Tucker

2016-12-14

We demonstrate that it is possible to use basis functions that depend on curvilinear internal coordinates to compute vibrational energy levels without deriving a kinetic energy operator (KEO) and without numerically computing coefficients of a KEO. This is done by using a space-fixed KEO and computing KEO matrix elements numerically. Whenever one has an excellent basis, more accurate solutions to the Schrödinger equation can be obtained by computing the KEO, potential, and overlap matrix elements numerically. Using a Gaussian basis and bond coordinates, we compute vibrational energy levels of formaldehyde. We show, for the first time, that it is possible with a Gaussian basis to solve a six-dimensional vibrational Schrödinger equation. For the zero-point energy (ZPE) and the lowest 50 vibrational transitions of H 2 CO, we obtain a mean absolute error of less than 1 cm -1 ; with 200 000 collocation points and 40 000 basis functions, most errors are less than 0.4 cm -1 .

Development of rotorcraft interior noise control concepts. Phase 2: Full scale testing, revision 1

NASA Technical Reports Server (NTRS)

Yoerkie, C. A.; Gintoli, P. J.; Moore, J. A.

1986-01-01

The phase 2 effort consisted of a series of ground and flight test measurements to obtain data for validation of the Statistical Energy Analysis (SEA) model. Included in the gound tests were various transfer function measurements between vibratory and acoustic subsystems, vibration and acoustic decay rate measurements, and coherent source measurements. The bulk of these, the vibration transfer functions, were used for SEA model validation, while the others provided information for characterization of damping and reverberation time of the subsystems. The flight test program included measurements of cabin and cockpit sound pressure level, frame and panel vibration level, and vibration levels at the main transmission attachment locations. Comparisons between measured and predicted subsystem excitation levels from both ground and flight testing were evaluated. The ground test data show good correlation with predictions of vibration levels throughout the cabin overhead for all excitations. The flight test results also indicate excellent correlation of inflight sound pressure measurements to sound pressure levels predicted by the SEA model, where the average aircraft speech interference level is predicted within 0.2 dB.

Vibrational frequency analysis, FT-IR, DFT and M06-2X studies on tert-Butyl N-(thiophen-2yl)carbamate

NASA Astrophysics Data System (ADS)

Sert, Yusuf; Singer, L. M.; Findlater, M.; Doğan, Hatice; Çırak, Ç.

2014-07-01

In this study, the experimental and theoretical vibrational frequencies of a newly synthesized tert-Butyl N-(thiophen-2yl)carbamate have been investigated. The experimental FT-IR (4000-400 cm-1) spectrum of the molecule in the solid phase have been recorded. The theoretical vibrational frequencies and optimized geometric parameters (bond lengths and bond angles) have been calculated by using density functional theory (DFT/B3LYP: Becke, 3-parameter, Lee-Yang-Parr) and DFT/M06-2X (the highly parametrized, empirical exchange correlation function) quantum chemical methods with the 6-311++G(d,p) basis set by Gaussian 09W software, for the first time. The vibrational frequencies have been assigned using potential energy distribution (PED) analysis by using VEDA 4 software. The computational optimized geometric parameters and vibrational frequencies have been found to be in good agreement with the corresponding experimental data, and with related literature results. In addition, the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) energies and the other related molecular energy values have been calculated and are depicted.

Nuclear magnetic resonance, vibrational spectroscopic studies, physico-chemical properties and computational calculations on (nitrophenyl) octahydroquinolindiones by DFT method.

PubMed

Pasha, M A; Siddekha, Aisha; Mishra, Soni; Azzam, Sadeq Hamood Saleh; Umapathy, S

2015-02-05

In the present study, 2'-nitrophenyloctahydroquinolinedione and its 3'-nitrophenyl isomer were synthesized and characterized by FT-IR, FT-Raman, (1)H NMR and (13)C NMR spectroscopy. The molecular geometry, vibrational frequencies, (1)H and (13)C NMR chemical shift values of the synthesized compounds in the ground state have been calculated by using the density functional theory (DFT) method with the 6-311++G (d,p) basis set and compared with the experimental data. The complete vibrational assignments of wave numbers were made on the basis of potential energy distribution using GAR2PED programme. Isotropic chemical shifts for (1)H and (13)C NMR were calculated using gauge-invariant atomic orbital (GIAO) method. The experimental vibrational frequencies, (1)H and (13)C NMR chemical shift values were found to be in good agreement with the theoretical values. On the basis of vibrational analysis, molecular electrostatic potential and the standard thermodynamic functions have been investigated. Copyright © 2014 Elsevier B.V. All rights reserved.

Using an internal coordinate Gaussian basis and a space-fixed Cartesian coordinate kinetic energy operator to compute a vibrational spectrum with rectangular collocation

NASA Astrophysics Data System (ADS)

Manzhos, Sergei; Carrington, Tucker

2016-12-01

We demonstrate that it is possible to use basis functions that depend on curvilinear internal coordinates to compute vibrational energy levels without deriving a kinetic energy operator (KEO) and without numerically computing coefficients of a KEO. This is done by using a space-fixed KEO and computing KEO matrix elements numerically. Whenever one has an excellent basis, more accurate solutions to the Schrödinger equation can be obtained by computing the KEO, potential, and overlap matrix elements numerically. Using a Gaussian basis and bond coordinates, we compute vibrational energy levels of formaldehyde. We show, for the first time, that it is possible with a Gaussian basis to solve a six-dimensional vibrational Schrödinger equation. For the zero-point energy (ZPE) and the lowest 50 vibrational transitions of H2CO, we obtain a mean absolute error of less than 1 cm-1; with 200 000 collocation points and 40 000 basis functions, most errors are less than 0.4 cm-1.

Vibration-rotation interactions and ring-puckering in 3,3-dimethyl oxetane by microwave spectroscopy

NASA Astrophysics Data System (ADS)

López, Juan C.; Lesarri, Alberto G.; Villamañán, Rosa M.; Alonso, Josél.

1990-06-01

Ring puckering in 3,3-dimethyl oxetane has been investigated using microwave spectroscopy. Microwave spectra of the ground state, the first six ring-puckering excited states, and nine excited states of the methyl groups' deformation vibrations have been observed. The μa electric dipole moment component has been determined as 2.03(3) D from Stark-effect measurements. The vibrational dependence of the rotational constants is consistent with the ring-puckering potential function derived by Duckett et al. ( J. Mol. Spectrosc.69, 159-165 (1978)). Coriolis coupling interactions have been observed and are satisfactorily accounted for with a quartic centrifugal distortion Hamiltonian. The vibrational dependence of the centrifugal distortion constants has been analyzed using the theory developed by Creswell and Mills. In order to reproduce the experimental value of the vibration-rotation interaction parameter, {δμ ab}/{δQ}, a dynamical model allowing the rocking of the CH 3CCH 3 group should be used. The equilibrium ring puckering angle calculated with this model and the ring-puckering potential function is 17.5°.

Vibration mode and vibration shape under excitation of a three phase model transformer core

NASA Astrophysics Data System (ADS)

Okabe, Seiji; Ishigaki, Yusuke; Omura, Takeshi

2018-04-01

Structural vibration characteristics and vibration shapes under three-phase excitation of a archetype transformer core were investigated to consider their influences on transformer noise. Acoustic noise and vibration behavior were measured in a three-limb model transformer core. Experimental modal analysis by impact test was performed. The vibration shapes were measured by a laser scanning vibrometer at different exciting frequencies. Vibration amplitude of the core in out-of-plane direction were relatively larger than those in other two in-plane directions. It was consistent with the result that the frequency response function of the core in out-of-plane direction was larger by about 20 dB or more than those in in-plane directions. There were many vibration modes having bending deformation of limbs in out-of-plane direction. The vibration shapes of the core when excited at 50 Hz and 60 Hz were almost the same because the fundamental frequencies of the vibration were not close to the resonance frequencies. When excitation frequency was 69 Hz which was half of one of the resonance frequencies, the vibration shape changed to the one similar to the resonance vibration mode. Existence of many vibration modes in out-of-plane direction of the core was presumed to be a reason why frequency characteristics of magnetostriction and transformer noise do not coincide.

Parameterizing the equilibrium distribution of chemicals between the dissolved, solid particulate matter, and colloidal matter compartments in aqueous systems

USGS Publications Warehouse

Pankow, J.F.; McKenzie, S.W.

1991-01-01

The manner in which a chemical material partitions among the dissolved (D), participate (P), and colloidal (C) phases affects both its chemical and physical behavior in the aquatic environment. The fractions of the chemical that are present in each of these three phases will be determined by the values of two simple parameters, KpSp/??w and KcSc/??w. The variables Kp and Kc are the particle/water and colloid/water partition constants (mL/g), respectively, Sp and Sc are the volume concentrations of particulate and colloidal material (mg/L), respectively, and ??w is the fractional volume of the system that is aqueous. This parameterization allows a rapid overview of how partitioning (1) changes as a function of chemical partitioning properties and water type, (2) affects apparent partition constants (i.e., Kpapp values) computed between the particulate phase and the remainder of the system, and (3) causes Kpapp values to become independent of chemical properties at high values of KcSc/??w. ?? 1991 American Chemical Society.

Donaldson-Witten theory and indefinite theta functions

NASA Astrophysics Data System (ADS)

Korpas, Georgios; Manschot, Jan

2017-11-01

We consider partition functions with insertions of surface operators of topologically twisted N=2 , SU(2) supersymmetric Yang-Mills theory, or Donaldson-Witten theory for short, on a four-manifold. If the metric of the compact four-manifold has positive scalar curvature, Moore and Witten have shown that the partition function is completely determined by the integral over the Coulomb branch parameter a, while more generally the Coulomb branch integral captures the wall-crossing behavior of both Donaldson polynomials and Seiberg-Witten invariants. We show that after addition of a \\overlineQ -exact surface operator to the Moore-Witten integrand, the integrand can be written as a total derivative to the anti-holomorphic coordinate ā using Zwegers' indefinite theta functions. In this way, we reproduce Göttsche's expressions for Donaldson invariants of rational surfaces in terms of indefinite theta functions for any choice of metric.

Effect of Local Vibration and Passive Exercise on the Hormones and Neurotransmitters of Hypothalamic-Pituitary-Adrenal Axis in Hindlimb Unloading Rats

NASA Astrophysics Data System (ADS)

Luan, Huiqin; Huang, Yunfei; Li, Jian; Sun, Lianwen; Fan, Yubo

2018-04-01

Astronauts are severely affected by spaceflight-induced bone loss. Mechanical stimulation through exercise inhibits bone resorption and improves bone formation. Exercise and vibration can prevent the degeneration of the musculoskeletal system in tail-suspended rats, and long-term exercise stress will affect endocrine and immune systems that are prone to fatigue. However, the mechanisms through which exercise and vibration affect the endocrine system remain unknown. This study mainly aimed to investigate the changes in the contents of endocrine axis-related hormones and the effects of local vibration and passive exercise on hypothalamic-pituitary-adrenal (HPA) axis-related hormones in tail-suspended rats. A total of 32 Sprague-Dawley rats were randomly distributed into four groups (n = 8 per group): tail suspension (TS), TS + 35Hz vibration, TS + passive exercise, and control. The rats were placed on a passive exercise and local vibration regimen for 21 days. On day 22 of the experiment, the contents of corticotrophin-releasing hormone, adrenocorticotropic hormone, cortisol, and 5-hydroxytryptamine in the rats were quantified with kits in accordance with the manufacturer's instructions. Histomorphometry was applied to evaluate histological changes in the hypothalamus. Results showed that 35Hz local vibration cannot cause rats to remain in a stressed state and that it might not inhibit the function of the HPA axis. Therefore, we speculate that this local vibration intensity can protect the function of the HPA axis and helps tail-suspended rats to transition from stressed to adaptive state.

Signatures of Solvation Thermodynamics in Spectra of Intermolecular Vibrations

PubMed Central

2017-01-01

This study explores the thermodynamic and vibrational properties of water in the three-dimensional environment of solvated ions and small molecules using molecular simulations. The spectrum of intermolecular vibrations in liquid solvents provides detailed information on the shape of the local potential energy surface, which in turn determines local thermodynamic properties such as the entropy. Here, we extract this information using a spatially resolved extension of the two-phase thermodynamics method to estimate hydration water entropies based on the local vibrational density of states (3D-2PT). Combined with an analysis of solute–water and water–water interaction energies, this allows us to resolve local contributions to the solvation enthalpy, entropy, and free energy. We use this approach to study effects of ions on their surrounding water hydrogen bond network, its spectrum of intermolecular vibrations, and resulting thermodynamic properties. In the three-dimensional environment of polar and nonpolar functional groups of molecular solutes, we identify distinct hydration water species and classify them by their characteristic vibrational density of states and molecular entropies. In each case, we are able to assign variations in local hydration water entropies to specific changes in the spectrum of intermolecular vibrations. This provides an important link for the thermodynamic interpretation of vibrational spectra that are accessible to far-infrared absorption and Raman spectroscopy experiments. Our analysis provides unique microscopic details regarding the hydration of hydrophobic and hydrophilic functional groups, which enable us to identify interactions and molecular degrees of freedom that determine relevant contributions to the solvation entropy and consequently the free energy. PMID:28783431

Evaluation of human response to structural vibrations induced by sonic booms

NASA Technical Reports Server (NTRS)

Sutherland, Louis C.; Czech, J.

1992-01-01

The topic is addressed of building vibration response to sonic boom and the evaluation of the associated human response to this vibration. An attempt is made to reexamine some of the issues addressed previously and to offer fresh insight that may assist in reassessing the potential impact of sonic boom over populated areas. Human response to vibration is reviewed first and a new human vibration response criterion curve is developed as a function of frequency. The difference between response to steady state versus impulsive vibration is addressed and a 'vibration exposure' or 'vibration energy' descriptor is suggested as one possible way to evaluate duration effects on response to transient vibration from sonic booms. New data on the acoustic signature of rattling objects are presented along with a review of existing data on the occurrence of rattle. Structural response to sonic boom is reviewed and a new descriptor, 'Acceleration Exposure Level' is suggested which can be easily determined from the Fourier Spectrum of a sonic boom. A preliminary assessment of potential impact from sonic booms is provided in terms of human response to vibration and detection of rattle based on a synthesis of the preceding material.

Sensorimotor integration in chronic stroke: Baseline differences and response to sensory training.

PubMed

Brown, Katlyn E; Neva, Jason L; Feldman, Samantha J; Staines, W Richard; Boyd, Lara A

2018-01-01

The integration of somatosensory information from the environment into the motor cortex to inform movement is essential for motor function. As motor deficits commonly persist into the chronic phase of stroke recovery, it is important to understand potential contributing factors to these deficits, as well as their relationship with motor function. To date the impact of chronic stroke on sensorimotor integration has not been thoroughly investigated. The current study aimed to comprehensively examine the influence of chronic stroke on sensorimotor integration, and determine whether sensorimotor integration can be modified with an intervention. Further, it determined the relationship between neurophysiological measures of sensorimotor integration and motor deficits post-stroke. Fourteen individuals with chronic stroke and twelve older healthy controls participated. Motor impairment and function were quantified in individuals with chronic stroke. Baseline neurophysiology was assessed using nerve-based measures (short- and long-latency afferent inhibition, afferent facilitation) and vibration-based measures of sensorimotor integration, which paired vibration with single and paired-pulse TMS techniques. Neurophysiological assessment was performed before and after a vibration-based sensory training paradigm to assess changes within these circuits. Vibration-based, but not nerve-based measures of sensorimotor integration were different in individuals with chronic stroke, as compared to older healthy controls, suggesting that stroke differentially impacts integration of specific types of somatosensory information. Sensorimotor integration was behaviourally relevant in that it related to both motor function and impairment post-stroke. Finally, sensory training modulated sensorimotor integration in individuals with chronic stroke and controls. Sensorimotor integration is differentially impacted by chronic stroke based on the type of afferent feedback. However, both nerve-based and vibration-based measures relate to motor impairment and function in individuals with chronic stroke.

Calculation of the octanol-water partition coefficient of armchair polyhex BN nanotubes

NASA Astrophysics Data System (ADS)

Mohammadinasab, E.; Pérez-Sánchez, H.; Goodarzi, M.

2017-12-01

A predictive model for determination partition coefficient (log P) of armchair polyhex BN nanotubes by using simple descriptors was built. The relationship between the octanol-water log P and quantum chemical descriptors, electric moments, and topological indices of some armchair polyhex BN nanotubes with various lengths and fixed circumference are represented. Based on density functional theory electric moments and physico-chemical properties of those nanotubes are calculated.

Phylogenetically conserved resource partitioning in the coastal microbial loop

DOE PAGES

Bryson, Samuel; Li, Zhou; Chavez, Francisco; ...

2017-08-11

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populationsmore » did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone.« less

Phylogenetically conserved resource partitioning in the coastal microbial loop

DOE Office of Scientific and Technical Information (OSTI.GOV)

Bryson, Samuel; Li, Zhou; Chavez, Francisco

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populationsmore » did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone.« less

Phylogenetically conserved resource partitioning in the coastal microbial loop

PubMed Central

Bryson, Samuel; Li, Zhou; Chavez, Francisco; Weber, Peter K; Pett-Ridge, Jennifer; Hettich, Robert L; Pan, Chongle; Mayali, Xavier; Mueller, Ryan S

2017-01-01

Resource availability influences marine microbial community structure, suggesting that population-specific resource partitioning defines discrete niches. Identifying how resources are partitioned among populations, thereby characterizing functional guilds within the communities, remains a challenge for microbial ecologists. We used proteomic stable isotope probing (SIP) and NanoSIMS analysis of phylogenetic microarrays (Chip-SIP) along with 16S rRNA gene amplicon and metagenomic sequencing to characterize the assimilation of six 13C-labeled common metabolic substrates and changes in the microbial community structure within surface water collected from Monterey Bay, CA. Both sequencing approaches indicated distinct substrate-specific community shifts. However, observed changes in relative abundance for individual populations did not correlate well with directly measured substrate assimilation. The complementary SIP techniques identified assimilation of all six substrates by diverse taxa, but also revealed differential assimilation of substrates into protein and ribonucleotide biomass between taxa. Substrate assimilation trends indicated significantly conserved resource partitioning among populations within the Flavobacteriia, Alphaproteobacteria and Gammaproteobacteria classes, suggesting that functional guilds within marine microbial communities are phylogenetically cohesive. However, populations within these classes exhibited heterogeneity in biosynthetic activity, which distinguished high-activity copiotrophs from low-activity oligotrophs. These results indicate distinct growth responses between populations that is not apparent by genome sequencing alone. PMID:28800138

D/H isotopic fractionation effects in the H2-H2O system: An in-situ experimental study at supercritical water conditions

NASA Astrophysics Data System (ADS)

Foustoukos, D.; Mysen, B. O.

2011-12-01

Understanding the effect of temperature on the relative distribution of volatiles in supercritical aqueous solutions is important to constrain elemental and isotopic partitioning/fractionation effects in systems applicable to planetary interiors where the temperature-pressure conditions are often beyond existing experimental or theoretical datasets. For example, very little exists for the fundamental equilibria between H2, D2 and HD (H2 + D2 = 2HD), which, in turn, constrains the internal D/H isotope exchange and the evolution of HD in H2-containing systems such as H2-CH4 and H2-H2O. Theoretical calculations considering the partition functions of the molecules predict that with temperature increase, the equilibrium constant of this reaction approximates values that correspond to the stochastic distribution of species. These calculations consider pure harmonic vibrational frequencies, which, however, do not apply to the diatomic molecule of hydrogen, especially because anharmonic oscillations are anticipated to become stronger at high temperatures. Published experimental data have been limited to conditions lower than 468°C with large uncertainties at elevated temperatures. To address the lack of experimental data, a series of hydrothermal diamond anvil experiments has been conducted utilizing vibrational spectroscopy as a novel quantitative method to explore the relative distribution of H- and D-bearing volatiles in the H2-D2-D2O-H2O-Ti-TiO2 system. The fundamentals of this methodology are based on the distinct Raman frequency shift resulting from deuterium substitution in the H-H and O-H bonds. In detail, H2O-D2O solutions (1:1) were reacted with Ti metal (for 3-9hrs) at 600-800°C and pressures of 0.5-1 GPa, leading to formation of H2, D2, HD and HDO species through Ti oxidation and H-D isotope exchange reactions. Experimental results obtained in-situ and in the quenched gas phase, indicate a significant deviation from the theoretical estimate of the equilibrium thermodynamic properties of the H-D exchange reactions. In fact, the estimated enthalpy change for the 2HD=D2+H2 reaction, ΔHrx, approximates -3.1 kcal/mol, which differs greatly from the +0.2 kcal/mol predicted by statistical mechanics models. Similar differences in ΔHrx are observed for the isotope equilibrium reaction of 2HDO=H2O + D2O. The establishment of negative ΔHrx and the decrease of equilibrium constants with temperature increase are possibly triggered by dominant contribution of anharmonic vibrations or differences on the Henry Law constant between the H- and D-bearing species dissolved in supercritical fluids. The distinct Raman frequency shift due to deuterium isotopic substitutions demonstrated for H2 and H2O, would also be expected for other H-containing compounds such as, for example, CH4 and NH3. This approach to the experimental determination of isotopic equilibria may, therefore, provide ways to describe the equilibrium of isotope exchange reactions for which theoretical or experimental measurements are lacking and which are critical for evaluation of COHN fluid behavior in metamorphic and magmatic processes in the planetary interiors.

Characterization and Comparison of Vibration Transfer Paths in a Helicopter Gearbox and a Fixture Mounted Gearbox

NASA Technical Reports Server (NTRS)

Islam, Akm Anwarul; Dempsey, Paula J.; Feldman, Jason; Larsen, Chris

2014-01-01

Health monitoring of rotorcraft components, currently being performed by Health and Usage Monitoring Systems through analyses of vibration signatures of dynamic mechanical components, is very important for their safe and economic operation. HUMS analyze vibration signatures associated with faults and quantify them as condition indicators to predict component behavior. Vibration transfer paths are characterized by frequency response functions derived from the input/output relationship between applied force and dynamic response through a structure as a function of frequency. With an objective to investigate the differences in transfer paths, transfer path measurements were recorded under similar conditions in the left and right nose gearboxes of an AH-64 helicopter and in an isolated left nose gearbox in a test fixture at NASA Glenn Research Center. The test fixture enabled the application of measured torques-common during an actual operation. An impact hammer as well as commercial and lab piezo shakers, were used in conjunction with two types of commercially available accelerometers to collect the vibration response under various test conditions. The frequency response functions measured under comparable conditions of both systems were found to be consistent. Measurements made on the fixture indicated certain real-world installation and maintenance issues, such as sensor alignments, accelerometer locations and installation torques, had minimal effect. However, gear vibration transfer path dynamics appeared to be somewhat dependent on the presence of oil, and the transfer path dynamics were notably different if the force input was on the internal ring gear rather than on the external gearbox case.