Sample records for zero-point vibrational energies

  1. Vibrational zero point energy for H-doped silicon

    NASA Astrophysics Data System (ADS)

    Karazhanov, S. Zh.; Ganchenkova, M.; Marstein, E. S.

    2014-05-01

    Most of the studies addressed to computations of hydrogen parameters in semiconductor systems, such as silicon, are performed at zero temperature T = 0 K and do not account for contribution of vibrational zero point energy (ZPE). For light weight atoms such as hydrogen (H), however, magnitude of this parameter might be not negligible. This Letter is devoted to clarify the importance of accounting the zero-point vibrations when analyzing hydrogen behavior in silicon and its effect on silicon electronic properties. For this, we estimate the ZPE for different locations and charge states of H in Si. We show that the main contribution to the ZPE is coming from vibrations along the Si-H bonds whereas contributions from other Si atoms apart from the direct Si-H bonds play no role. It is demonstrated that accounting the ZPE reduces the hydrogen formation energy by ˜0.17 eV meaning that neglecting ZPE at low temperatures one can underestimate hydrogen solubility by few orders of magnitude. In contrast, the effect of the ZPE on the ionization energy of H in Si is negligible. The results can have important implications for characterization of vibrational properties of Si by inelastic neutron scattering, as well as for theoretical estimations of H concentration in Si.

  2. Bound state potential energy surface construction: ab initio zero-point energies and vibrationally averaged rotational constants.

    PubMed

    Bettens, Ryan P A

    2003-01-15

    Collins' method of interpolating a potential energy surface (PES) from quantum chemical calculations for reactive systems (Jordan, M. J. T.; Thompson, K. C.; Collins, M. A. J. Chem. Phys. 1995, 102, 5647. Thompson, K. C.; Jordan, M. J. T.; Collins, M. A. J. Chem. Phys. 1998, 108, 8302. Bettens, R. P. A.; Collins, M. A. J. Chem. Phys. 1999, 111, 816) has been applied to a bound state problem. The interpolation method has been combined for the first time with quantum diffusion Monte Carlo calculations to obtain an accurate ground state zero-point energy, the vibrationally average rotational constants, and the vibrationally averaged internal coordinates. In particular, the system studied was fluoromethane using a composite method approximating the QCISD(T)/6-311++G(2df,2p) level of theory. The approach adopted in this work (a) is fully automated, (b) is fully ab initio, (c) includes all nine nuclear degrees of freedom, (d) requires no assumption of the functional form of the PES, (e) possesses the full symmetry of the system, (f) does not involve fitting any parameters of any kind, and (g) is generally applicable to any system amenable to quantum chemical calculations and Collins' interpolation method. The calculated zero-point energy agrees to within 0.2% of its current best estimate. A0 and B0 are within 0.9 and 0.3%, respectively, of experiment.

  3. Uncertainties in scaling factors for ab initio vibrational zero-point energies

    NASA Astrophysics Data System (ADS)

    Irikura, Karl K.; Johnson, Russell D.; Kacker, Raghu N.; Kessel, Rüdiger

    2009-03-01

    Vibrational zero-point energies (ZPEs) determined from ab initio calculations are often scaled by empirical factors. An empirical scaling factor partially compensates for the effects arising from vibrational anharmonicity and incomplete treatment of electron correlation. These effects are not random but are systematic. We report scaling factors for 32 combinations of theory and basis set, intended for predicting ZPEs from computed harmonic frequencies. An empirical scaling factor carries uncertainty. We quantify and report, for the first time, the uncertainties associated with scaling factors for ZPE. The uncertainties are larger than generally acknowledged; the scaling factors have only two significant digits. For example, the scaling factor for B3LYP/6-31G(d) is 0.9757±0.0224 (standard uncertainty). The uncertainties in the scaling factors lead to corresponding uncertainties in predicted ZPEs. The proposed method for quantifying the uncertainties associated with scaling factors is based upon the Guide to the Expression of Uncertainty in Measurement, published by the International Organization for Standardization. We also present a new reference set of 60 diatomic and 15 polyatomic "experimental" ZPEs that includes estimated uncertainties.

  4. Understanding the reaction between muonium atoms and hydrogen molecules: zero point energy, tunnelling, and vibrational adiabaticity

    NASA Astrophysics Data System (ADS)

    Aldegunde, J.; Jambrina, P. G.; García, E.; Herrero, V. J.; Sáez-Rábanos, V.; Aoiz, F. J.

    2013-11-01

    The advent of very precise measurements of rate coefficients in reactions of muonium (Mu), the lightest hydrogen isotope, with H2 in its ground and first vibrational state and of kinetic isotope effects with respect to heavier isotopes has triggered a renewed interests in the field of muonic chemistry. The aim of the present article is to review the most recent results about the dynamics and mechanism of the reaction Mu+H2 to shed light on the importance of quantum effects such as tunnelling, the preservation of the zero point energy, and the vibrational adiabaticity. In addition to accurate quantum mechanical (QM) calculations, quasiclassical trajectories (QCT) have been run in order to check the reliability of this method for this isotopic variant. It has been found that the reaction with H2(v=0) is dominated by the high zero point energy (ZPE) of the products and that tunnelling is largely irrelevant. Accordingly, both QCT calculations that preserve the products' ZPE as well as those based on the Ring Polymer Molecular Dynamics methodology can reproduce the QM rate coefficients. However, when the hydrogen molecule is vibrationally excited, QCT calculations fail completely in the prediction of the huge vibrational enhancement of the reactivity. This failure is attributed to tunnelling, which plays a decisive role breaking the vibrational adiabaticity when v=1. By means of the analysis of the results, it can be concluded that the tunnelling takes place through the ν1=1 collinear barrier. Somehow, the tunnelling that is missing in the Mu+H2(v=0) reaction is found in Mu+H2(v=1).

  5. Zero-point corrections and temperature dependence of HD spin-spin coupling constants of heavy metal hydride and dihydrogen complexes calculated by vibrational averaging.

    PubMed

    Mort, Brendan C; Autschbach, Jochen

    2006-08-09

    Vibrational corrections (zero-point and temperature dependent) of the H-D spin-spin coupling constant J(HD) for six transition metal hydride and dihydrogen complexes have been computed from a vibrational average of J(HD) as a function of temperature. Effective (vibrationally averaged) H-D distances have also been determined. The very strong temperature dependence of J(HD) for one of the complexes, [Ir(dmpm)Cp*H2]2 + (dmpm = bis(dimethylphosphino)methane) can be modeled simply by the Boltzmann average of the zero-point vibrationally averaged JHD of two isomers. For this complex and four others, the vibrational corrections to JHD are shown to be highly significant and lead to improved agreement between theory and experiment in most cases. The zero-point vibrational correction is important for all complexes. Depending on the shape of the potential energy and J-coupling surfaces, for some of the complexes higher vibrationally excited states can also contribute to the vibrational corrections at temperatures above 0 K and lead to a temperature dependence. We identify different classes of complexes where a significant temperature dependence of J(HD) may or may not occur for different reasons. A method is outlined by which the temperature dependence of the HD spin-spin coupling constant can be determined with standard quantum chemistry software. Comparisons are made with experimental data and previously calculated values where applicable. We also discuss an example where a low-order expansion around the minimum of a complicated potential energy surface appears not to be sufficient for reproducing the experimentally observed temperature dependence.

  6. Zero-point energy effects in anion solvation shells.

    PubMed

    Habershon, Scott

    2014-05-21

    By comparing classical and quantum-mechanical (path-integral-based) molecular simulations of solvated halide anions X(-) [X = F, Cl, Br and I], we identify an ion-specific quantum contribution to anion-water hydrogen-bond dynamics; this effect has not been identified in previous simulation studies. For anions such as fluoride, which strongly bind water molecules in the first solvation shell, quantum simulations exhibit hydrogen-bond dynamics nearly 40% faster than the corresponding classical results, whereas those anions which form a weakly bound solvation shell, such as iodide, exhibit a quantum effect of around 10%. This observation can be rationalized by considering the different zero-point energy (ZPE) of the water vibrational modes in the first solvation shell; for strongly binding anions, the ZPE of bound water molecules is larger, giving rise to faster dynamics in quantum simulations. These results are consistent with experimental investigations of anion-bound water vibrational and reorientational motion.

  7. Direct dynamics trajectory study of the reaction of formaldehyde cation with D2: vibrational and zero-point energy effects on quasiclassical trajectories.

    PubMed

    Liu, Jianbo; Song, Kihyung; Hase, William L; Anderson, Scott L

    2005-12-22

    Quasiclassical, direct dynamics trajectories have been used to study the reaction of formaldehyde cation with molecular hydrogen, simulating the conditions in an experimental study of H2CO+ vibrational effects on this reaction. Effects of five different H2CO+ modes were probed, and we also examined different approaches to treating zero-point energy in quasiclassical trajectories. The calculated absolute cross-sections are in excellent agreement with experiments, and the results provide insight into the reaction mechanism, product scattering behavior, and energy disposal, and how they vary with impact parameter and reactant state. The reaction is sharply orientation-dependent, even at high collision energies, and both trajectories and experiment find that H2CO+ vibration inhibits reaction. On the other hand, the trajectories do not reproduce the anomalously strong effect of nu2(+) (the CO stretch). The origin of the discrepancy and approaches for minimizing such problems in quasiclassical trajectories are discussed.

  8. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

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

    Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

    Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

  9. Accurate Anharmonic Zero-Point Energies for Some Combustion-Related Species from Diffusion Monte Carlo.

    PubMed

    Harding, Lawrence B; Georgievskii, Yuri; Klippenstein, Stephen J

    2017-06-08

    Full-dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion-related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic zero-point energies. The resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower-level electronic structure methods (B3LYP and MP2).

  10. Accurate anharmonic zero-point energies for some combustion-related species from diffusion Monte Carlo

    DOE PAGES

    Harding, Lawrence B.; Georgievskii, Yuri; Klippenstein, Stephen J.

    2017-05-17

    Full dimensional analytic potential energy surfaces based on CCSD(T)/cc-pVTZ calculations have been determined for 48 small combustion related molecules. The analytic surfaces have been used in Diffusion Monte Carlo calculations of the anharmonic, zero point energies. Here, the resulting anharmonicity corrections are compared to vibrational perturbation theory results based both on the same level of electronic structure theory and on lower level electronic structure methods (B3LYP and MP2).

  11. Dissociation energies of six NO2 isotopologues by laser induced fluorescence spectroscopy and zero point energy of some triatomic molecules.

    PubMed

    Michalski, G; Jost, R; Sugny, D; Joyeux, M; Thiemens, M

    2004-10-15

    We have measured the rotationless photodissociation threshold of six isotopologues of NO2 containing 14N, 15N, 16O, and 18O isotopes using laser induced fluorescence detection and jet cooled NO2 (to avoid rotational congestion). For each isotopologue, the spectrum is very dense below the dissociation energy while fluorescence disappears abruptly above it. The six dissociation energies ranged from 25 128.56 cm(-1) for 14N16O2 to 25 171.80 cm(-1) for 15N18O2. The zero point energy for the NO2 isotopologues was determined from experimental vibrational energies, application of the Dunham expansion, and from canonical perturbation theory using several potential energy surfaces. Using the experimentally determined dissociation energies and the calculated zero point energies of the parent NO2 isotopologue and of the NO product(s) we determined that there is a common De = 26 051.17+/-0.70 cm(-1) using the Born-Oppenheimer approximation. The canonical perturbation theory was then used to calculate the zero point energy of all stable isotopologues of SO2, CO2, and O3, which are compared with previous determinations.

  12. Zero-Point Energy Leakage in Quantum Thermal Bath Molecular Dynamics Simulations.

    PubMed

    Brieuc, Fabien; Bronstein, Yael; Dammak, Hichem; Depondt, Philippe; Finocchi, Fabio; Hayoun, Marc

    2016-12-13

    The quantum thermal bath (QTB) has been presented as an alternative to path-integral-based methods to introduce nuclear quantum effects in molecular dynamics simulations. The method has proved to be efficient, yielding accurate results for various systems. However, the QTB method is prone to zero-point energy leakage (ZPEL) in highly anharmonic systems. This is a well-known problem in methods based on classical trajectories where part of the energy of the high-frequency modes is transferred to the low-frequency modes leading to a wrong energy distribution. In some cases, the ZPEL can have dramatic consequences on the properties of the system. Thus, we investigate the ZPEL by testing the QTB method on selected systems with increasing complexity in order to study the conditions and the parameters that influence the leakage. We also analyze the consequences of the ZPEL on the structural and vibrational properties of the system. We find that the leakage is particularly dependent on the damping coefficient and that increasing its value can reduce and, in some cases, completely remove the ZPEL. When using sufficiently high values for the damping coefficient, the expected energy distribution among the vibrational modes is ensured. In this case, the QTB method gives very encouraging results. In particular, the structural properties are well-reproduced. The dynamical properties should be regarded with caution although valuable information can still be extracted from the vibrational spectrum, even for large values of the damping term.

  13. Gravity and Zero Point Energy

    NASA Astrophysics Data System (ADS)

    Massie, U. W.

    When Planck introduced the 1/2 hv term to his 1911 black body equation he showed that there is a residual energy remaining at zero degree K after all thermal energy ceased. Other investigators, including Lamb, Casimir, and Dirac added to this information. Today zero point energy (ZPE) is accepted as an established condition. The purpose of this paper is to demonstrate that the density of the ZPE is given by the gravity constant (G) and the characteristics of its particles are revealed by the cosmic microwave background (CMB). Eddies of ZPE particles created by flow around mass bodies reduce the pressure normal to the eddy flow and are responsible for the force of gravity. Helium atoms resonate with ZPE particles at low temperature to produce superfluid helium. High velocity micro vortices of ZPE particles about a basic particle or particles are responsible for electromagnetic forces. The speed of light is the speed of the wave front in the ZPE and its value is a function of the temperature and density of the ZPE.

  14. The ground state tunneling splitting and the zero point energy of malonaldehyde: a quantum Monte Carlo determination.

    PubMed

    Viel, Alexandra; Coutinho-Neto, Maurício D; Manthe, Uwe

    2007-01-14

    Quantum dynamics calculations of the ground state tunneling splitting and of the zero point energy of malonaldehyde on the full dimensional potential energy surface proposed by Yagi et al. [J. Chem. Phys. 1154, 10647 (2001)] are reported. The exact diffusion Monte Carlo and the projection operator imaginary time spectral evolution methods are used to compute accurate benchmark results for this 21-dimensional ab initio potential energy surface. A tunneling splitting of 25.7+/-0.3 cm-1 is obtained, and the vibrational ground state energy is found to be 15 122+/-4 cm-1. Isotopic substitution of the tunneling hydrogen modifies the tunneling splitting down to 3.21+/-0.09 cm-1 and the vibrational ground state energy to 14 385+/-2 cm-1. The computed tunneling splittings are slightly higher than the experimental values as expected from the potential energy surface which slightly underestimates the barrier height, and they are slightly lower than the results from the instanton theory obtained using the same potential energy surface.

  15. XZP + 1d and XZP + 1d-DKH basis sets for second-row elements: application to CCSD(T) zero-point vibrational energy and atomization energy calculations.

    PubMed

    Campos, Cesar T; Jorge, Francisco E; Alves, Júlia M A

    2012-09-01

    Recently, segmented all-electron contracted double, triple, quadruple, quintuple, and sextuple zeta valence plus polarization function (XZP, X = D, T, Q, 5, and 6) basis sets for the elements from H to Ar were constructed for use in conjunction with nonrelativistic and Douglas-Kroll-Hess Hamiltonians. In this work, in order to obtain a better description of some molecular properties, the XZP sets for the second-row elements were augmented with high-exponent d "inner polarization functions," which were optimized in the molecular environment at the second-order Møller-Plesset level. At the coupled cluster level of theory, the inclusion of tight d functions for these elements was found to be essential to improve the agreement between theoretical and experimental zero-point vibrational energies (ZPVEs) and atomization energies. For all of the molecules studied, the ZPVE errors were always smaller than 0.5 %. The atomization energies were also improved by applying corrections due to core/valence correlation and atomic spin-orbit effects. This led to estimates for the atomization energies of various compounds in the gaseous phase. The largest error (1.2 kcal mol(-1)) was found for SiH(4).

  16. Effects of zero point vibration on the reaction dynamics of water dimer cations following ionization.

    PubMed

    Tachikawa, Hiroto

    2017-06-30

    Reactions of water dimer cation (H2O)2+ following ionization have been investigated by means of a direct ab initio molecular dynamics method. In particular, the effects of zero point vibration and zero point energy (ZPE) on the reaction mechanism were considered in this work. Trajectories were run on two electronic potential energy surfaces (PESs) of (H2O)2+: ground state ( 2 A″-like state) and the first excited state ( 2 A'-like state). All trajectories on the ground-state PES lead to the proton-transferred product: H 2 O + (Wd)-H 2 O(Wa) → OH(Wd)-H 3 O + (Wa), where Wd and Wa refer to the proton donor and acceptor water molecules, respectively. Time of proton transfer (PT) varied widely from 15 to 40 fs (average time of PT = 30.9 fs). The trajectories on the excited-state PES gave two products: an intermediate complex with a face-to-face structure (H 2 O-OH 2 ) + and a PT product. However, the proton was transferred to the opposite direction, and the reverse PT was found on the excited-state PES: H 2 O(Wd)-H 2 O + (Wa) → H 3 O + (Wd)-OH(Wa). This difference occurred because the ionizing water molecule in the dimer switched between the ground and excited states. The reaction mechanism of (H2O)2+ and the effects of ZPE are discussed on the basis of the results. © 2017 Wiley Periodicals, Inc. © 2017 Wiley Periodicals, Inc.

  17. Torsional energy levels of CH₃OH⁺/CH₃OD⁺/CD₃OD⁺ studied by zero-kinetic energy photoelectron spectroscopy and theoretical calculations.

    PubMed

    Dai, Zuyang; Gao, Shuming; Wang, Jia; Mo, Yuxiang

    2014-10-14

    The torsional energy levels of CH3OH(+), CH3OD(+), and CD3OD(+) have been determined for the first time using one-photon zero kinetic energy photoelectron spectroscopy. The adiabatic ionization energies for CH3OH, CH3OD, and CD3OD are determined as 10.8396, 10.8455, and 10.8732 eV with uncertainties of 0.0005 eV, respectively. Theoretical calculations have also been performed to obtain the torsional energy levels for the three isotopologues using a one-dimensional model with approximate zero-point energy corrections of the torsional potential energy curves. The calculated values are in good agreement with the experimental data. The barrier height of the torsional potential energy without zero-point energy correction was calculated as 157 cm(-1), which is about half of that of the neutral (340 cm(-1)). The calculations showed that the cation has eclipsed conformation at the energy minimum and staggered one at the saddle point, which is the opposite of what is observed in the neutral molecule. The fundamental C-O stretch vibrational energy level for CD3OD(+) has also been determined. The energy levels for the combinational excitation of the torsional vibration and the fundamental C-O stretch vibration indicate a strong torsion-vibration coupling.

  18. Zero-point energy constraint in quasi-classical trajectory calculations.

    PubMed

    Xie, Zhen; Bowman, Joel M

    2006-04-27

    A method to constrain the zero-point energy in quasi-classical trajectory calculations is proposed and applied to the Henon-Heiles system. The main idea of this method is to smoothly eliminate the coupling terms in the Hamiltonian as the energy of any mode falls below a specified value.

  19. Water Electrolyzers and the Zero-Point Energy

    NASA Astrophysics Data System (ADS)

    King, M. B.

    The gas emitted from popular water electrolyzer projects manifests unusual energetic anomalies, which include vaporizing tungsten when used in a welding torch and running internal combustion engines on small quantities of the gas. Some claim to run generators in closed loop fashion solely on the gas from the electrolyzer, which is powered solely from the generator. Most investigators believe the energy is from burning hydrogen. A hypothesis is proposed that the dominant energy is not coming from hydrogen, but rather it is coming from charged water gas clusters, which activate and coherently trap zero-point energy.

  20. Vibrational structure of vinyl chloride cation studied by using one-photon zero-kinetic energy photoelectron spectroscopy.

    PubMed

    Zhang, Ping; Li, Juan; Mo, Yuxiang

    2007-09-06

    The vibrational structure of vinyl chloride cation, CH(2)CHCl+ (X(2)A' '), has been studied by vacuum ultraviolet (VUV) zero-kinetic energy (ZEKE) photoelectron spectroscopy. Among nine symmetric vibrational modes, the fundamental frequencies of six modes have been determined. The first overtone of the out-of-plane CH(2) twist vibrational mode has been also measured. In addition to these, the combination and overtone bands of the above vibrational modes about 4500 cm(-1) above the ground state have been observed in the ZEKE spectrum. The vibrational band intensities of the ZEKE spectrum can be described approximately by the Franck-Condon factors with harmonic approximation. The ZEKE spectrum has been assigned based on the harmonic frequencies and Franck-Condon factors from theoretical calculations. The ionization energy (IE) of CH(2)CHCl is determined as 80705.5 +/- 2.5 (cm(-1)) or 10.0062 +/- 0.0003 (eV).

  1. Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum.

    PubMed

    Vendrell, Oriol; Brill, Michael; Gatti, Fabien; Lauvergnat, David; Meyer, Hans-Dieter

    2009-06-21

    Quantum dynamical calculations are reported for the zero point energy, several low-lying vibrational states, and the infrared spectrum of the H(5)O(2)(+) cation. The calculations are performed by the multiconfiguration time-dependent Hartree (MCTDH) method. A new vector parametrization based on a mixed Jacobi-valence description of the system is presented. With this parametrization the potential energy surface coupling is reduced with respect to a full Jacobi description, providing a better convergence of the n-mode representation of the potential. However, new coupling terms appear in the kinetic energy operator. These terms are derived and discussed. A mode-combination scheme based on six combined coordinates is used, and the representation of the 15-dimensional potential in terms of a six-combined mode cluster expansion including up to some 7-dimensional grids is discussed. A statistical analysis of the accuracy of the n-mode representation of the potential at all orders is performed. Benchmark, fully converged results are reported for the zero point energy, which lie within the statistical uncertainty of the reference diffusion Monte Carlo result for this system. Some low-lying vibrationally excited eigenstates are computed by block improved relaxation, illustrating the applicability of the approach to large systems. Benchmark calculations of the linear infrared spectrum are provided, and convergence with increasing size of the time-dependent basis and as a function of the order of the n-mode representation is studied. The calculations presented here make use of recent developments in the parallel version of the MCTDH code, which are briefly discussed. We also show that the infrared spectrum can be computed, to a very good approximation, within D(2d) symmetry, instead of the G(16) symmetry used before, in which the complete rotation of one water molecule with respect to the other is allowed, thus simplifying the dynamical problem.

  2. Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study

    NASA Astrophysics Data System (ADS)

    Gharabaghi, Masumeh; Shahbazian, Shant

    2017-04-01

    The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

  3. Incorporating nuclear vibrational energies into the "atom in molecules" analysis: An analytical study.

    PubMed

    Gharabaghi, Masumeh; Shahbazian, Shant

    2017-04-21

    The quantum theory of atoms in molecules (QTAIM) is based on the clamped nucleus paradigm and solely working with the electronic wavefunctions, so does not include nuclear vibrations in the AIM analysis. On the other hand, the recently extended version of the QTAIM, called the multi-component QTAIM (MC-QTAIM), incorporates both electrons and quantum nuclei, i.e., those nuclei treated as quantum waves instead of clamped point charges, into the AIM analysis using non-adiabatic wavefunctions. Thus, the MC-QTAIM is the natural framework to incorporate the role of nuclear vibrations into the AIM analysis. In this study, within the context of the MC-QTAIM, the formalism of including nuclear vibrational energy in the atomic basin energy is developed in detail and its contribution is derived analytically using the recently proposed non-adiabatic Hartree product nuclear wavefunction. It is demonstrated that within the context of this wavefunction, the quantum nuclei may be conceived pseudo-adiabatically as quantum oscillators and both isotropic harmonic and anisotropic anharmonic oscillator models are used to compute the zero-point nuclear vibrational energy contribution to the basin energies explicitly. Inspired by the results gained within the context of the MC-QTAIM analysis, a heuristic approach is proposed within the context of the QTAIM to include nuclear vibrational energy in the basin energy from the vibrational wavefunction derived adiabatically. The explicit calculation of the basin contribution of the zero-point vibrational energy using the uncoupled harmonic oscillator model leads to results consistent with those derived from the MC-QTAIM.

  4. Vibrational energies for HFCO using a neural network sum of exponentials potential energy surface

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

    Pradhan, Ekadashi; Brown, Alex, E-mail: alex.brown@ualberta.ca

    2016-05-07

    A six-dimensional potential energy surface (PES) for formyl fluoride (HFCO) is fit in a sum-of-products form using neural network exponential fitting functions. The ab initio data upon which the fit is based were computed at the explicitly correlated coupled cluster with single, double, and perturbative triple excitations [CCSD(T)-F12]/cc-pVTZ-F12 level of theory. The PES fit is accurate (RMSE = 10 cm{sup −1}) up to 10 000 cm{sup −1} above the zero point energy and covers most of the experimentally measured IR data. The PES is validated by computing vibrational energies for both HFCO and deuterated formyl fluoride (DFCO) using block improved relaxationmore » with the multi-configuration time dependent Hartree approach. The frequencies of the fundamental modes, and all other vibrational states up to 5000 cm{sup −1} above the zero-point energy, are more accurate than those obtained from the previous MP2-based PES. The vibrational frequencies obtained on the PES are compared to anharmonic frequencies at the MP2/aug-cc-pVTZ and CCSD(T)/aug-cc-pVTZ levels of theory obtained using second-order vibrational perturbation theory. The new PES will be useful for quantum dynamics simulations for both HFCO and DFCO, e.g., studies of intramolecular vibrational redistribution leading to unimolecular dissociation and its laser control.« less

  5. Frequency and zero-point vibrational energy scale factors for double-hybrid density functionals (and other selected methods): can anharmonic force fields be avoided?

    PubMed

    Kesharwani, Manoj K; Brauer, Brina; Martin, Jan M L

    2015-03-05

    We have obtained uniform frequency scaling factors λ(harm) (for harmonic frequencies), λ(fund) (for fundamentals), and λ(ZPVE) (for zero-point vibrational energies (ZPVEs)) for the Weigend-Ahlrichs and other selected basis sets for MP2, SCS-MP2, and a variety of DFT functionals including double hybrids. For selected levels of theory, we have also obtained scaling factors for true anharmonic fundamentals and ZPVEs obtained from quartic force fields. For harmonic frequencies, the double hybrids B2PLYP, B2GP-PLYP, and DSD-PBEP86 clearly yield the best performance at RMSD = 10-12 cm(-1) for def2-TZVP and larger basis sets, compared to 5 cm(-1) at the CCSD(T) basis set limit. For ZPVEs, again, the double hybrids are the best performers, reaching root-mean-square deviations (RMSDs) as low as 0.05 kcal/mol, but even mainstream functionals like B3LYP can get down to 0.10 kcal/mol. Explicitly anharmonic ZPVEs only are marginally more accurate. For fundamentals, however, simple uniform scaling is clearly inadequate.

  6. On the contribution of vibrational anharmonicity to the binding energies of water clusters.

    PubMed

    Diri, Kadir; Myshakin, Evgeniy M; Jordan, Kenneth D

    2005-05-05

    The second-order vibrational perturbation theory method has been used together with the B3LYP and MP2 electronic structure methods to investigate the effects of anharmonicity on the vibrational zero-point energy (ZPE) contributions to the binding energies of (H2O)n, n = 2-6, clusters. For the low-lying isomers of (H2O)6, the anharmonicity correction to the binding energy is calculated to range from -248 to -355 cm(-1). It is also demonstrated that although high-order electron correlation effects are important for the individual vibrational frequencies, they are relatively unimportant for the net ZPE contributions to the binding energies of water clusters.

  7. Zero point energy of polyhedral water clusters.

    PubMed

    Anick, David J

    2005-06-30

    Polyhedral water clusters (PWCs) are cage-like (H2O)n clusters where every O participates in exactly three H bonds. For a database of 83 PWCs, 8 < or = n < or = 20, geometry was optimized and zero point energy (ZPE) was calculated at the B3LYP/6-311++G** level. ZPE correlates negatively with electronic energy (E0): each increase of 1 kcal/mol in E0 corresponds to a decrease of about 0.11 kcal/mol in ZPE. For each n, a set of four connectivity parameters accounts for 98% or more of the variance in ZPE. Linear regression of ZPE against n and this set gives an RMS error of 0.13 kcal/mol. The contributions to ZPE from stretch modes only (ZPE(S)) and from torsional modes only (ZPE(T)) also correlate strongly with E0 and with each other.

  8. Full-dimensional quantum calculations of the dissociation energy, zero-point, and 10 K properties of H7+/D7+ clusters using an ab initio potential energy surface.

    PubMed

    Barragán, Patricia; Pérez de Tudela, Ricardo; Qu, Chen; Prosmiti, Rita; Bowman, Joel M

    2013-07-14

    Diffusion Monte Carlo (DMC) and path-integral Monte Carlo computations of the vibrational ground state and 10 K equilibrium state properties of the H7 (+)/D7 (+) cations are presented, using an ab initio full-dimensional potential energy surface. The DMC zero-point energies of dissociated fragments H5 (+)(D5 (+))+H2(D2) are also calculated and from these results and the electronic dissociation energy, dissociation energies, D0, of 752 ± 15 and 980 ± 14 cm(-1) are reported for H7 (+) and D7 (+), respectively. Due to the known error in the electronic dissociation energy of the potential surface, these quantities are underestimated by roughly 65 cm(-1). These values are rigorously determined for first time, and compared with previous theoretical estimates from electronic structure calculations using standard harmonic analysis, and available experimental measurements. Probability density distributions are also computed for the ground vibrational and 10 K state of H7 (+) and D7 (+). These are qualitatively described as a central H3 (+)/D3 (+) core surrounded by "solvent" H2/D2 molecules that nearly freely rotate.

  9. Uncertainty relations, zero point energy and the linear canonical group

    NASA Technical Reports Server (NTRS)

    Sudarshan, E. C. G.

    1993-01-01

    The close relationship between the zero point energy, the uncertainty relations, coherent states, squeezed states, and correlated states for one mode is investigated. This group-theoretic perspective enables the parametrization and identification of their multimode generalization. In particular the generalized Schroedinger-Robertson uncertainty relations are analyzed. An elementary method of determining the canonical structure of the generalized correlated states is presented.

  10. 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

  11. An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1-4-mode subspaces.

    PubMed

    Qu, Chen; Bowman, Joel M

    2016-09-14

    We report a full-dimensional, permutationally invariant potential energy surface (PES) for the cyclic formic acid dimer. This PES is a least-squares fit to 13475 CCSD(T)-F12a/haTZ (VTZ for H and aVTZ for C and O) energies. The energy-weighted, root-mean-square fitting error is 11 cm -1 and the barrier for the double-proton transfer on the PES is 2848 cm -1 , in good agreement with the directly-calculated ab initio value of 2853 cm -1 . The zero-point vibrational energy of 15 337 ± 7 cm -1 is obtained from diffusion Monte Carlo calculations. Energies of fundamentals of fifteen modes are calculated using the vibrational self-consistent field and virtual-state configuration interaction method. The ground-state tunneling splitting is computed using a reduced-dimensional Hamiltonian with relaxed potentials. The highest-level, four-mode coupled calculation gives a tunneling splitting of 0.037 cm -1 , which is roughly twice the experimental value. The tunneling splittings of (DCOOH) 2 and (DCOOD) 2 from one to three mode calculations are, as expected, smaller than that for (HCOOH) 2 and consistent with experiment.

  12. Direct observation of vibrational energy dispersal via methyl torsions.

    PubMed

    Gardner, Adrian M; Tuttle, William D; Whalley, Laura E; Wright, Timothy G

    2018-02-28

    Explicit evidence for the role of methyl rotor levels in promoting energy dispersal is reported. A set of coupled zero-order vibration/vibration-torsion (vibtor) levels in the S 1 state of para -fluorotoluene ( p FT) are investigated. Two-dimensional laser-induced fluorescence (2D-LIF) and two-dimensional zero-kinetic-energy (2D-ZEKE) spectra are reported, and the assignment of the main features in both sets of spectra reveals that the methyl torsion is instrumental in providing a route for coupling between vibrational levels of different symmetry classes. We find that there is very localized, and selective, dissipation of energy via doorway states, and that, in addition to an increase in the density of states, a critical role of the methyl group is a relaxation of symmetry constraints compared to direct vibrational coupling.

  13. Pulsed-field ionization zero electron kinetic energy spectrum of the ground electronic state of BeOBe+.

    PubMed

    Antonov, Ivan O; Barker, Beau J; Heaven, Michael C

    2011-01-28

    The ground electronic state of BeOBe(+) was probed using the pulsed-field ionization zero electron kinetic energy photoelectron technique. Spectra were rotationally resolved and transitions to the zero-point level, the symmetric stretch fundamental and first two bending vibrational levels were observed. The rotational state symmetry selection rules confirm that the ground electronic state of the cation is (2)Σ(g)(+). Detachment of an electron from the HOMO of neutral BeOBe results in little change in the vibrational or rotational constants, indicating that this orbital is nonbonding in nature. The ionization energy of BeOBe [65480(4) cm(-1)] was refined over previous measurements. Results from recent theoretical calculations for BeOBe(+) (multireference configuration interaction) were found to be in good agreement with the experimental data.

  14. Thermodynamic Stability of Ice II and Its Hydrogen-Disordered Counterpart: Role of Zero-Point Energy.

    PubMed

    Nakamura, Tatsuya; Matsumoto, Masakazu; Yagasaki, Takuma; Tanaka, Hideki

    2016-03-03

    We investigate why no hydrogen-disordered form of ice II has been found in nature despite the fact that most of hydrogen-ordered ices have hydrogen-disordered counterparts. The thermodynamic stability of a set of hydrogen-ordered ice II variants relative to ice II is evaluated theoretically. It is found that ice II is more stable than the disordered variants so generated as to satisfy the simple ice rule due to the lower zero-point energy as well as the pair interaction energy. The residual entropy of the disordered ice II phase gradually compensates the unfavorable free energy with increasing temperature. The crossover, however, occurs at a high temperature well above the melting point of ice III. Consequently, the hydrogen-disordered phase does not exist in nature. The thermodynamic stability of partially hydrogen-disordered ices is also scrutinized by examining the free-energy components of several variants obtained by systematic inversion of OH directions in ice II. The potential energy of one variant is lower than that of the ice II structure, but its Gibbs free energy is slightly higher than that of ice II due to the zero-point energy. The slight difference in the thermodynamic stability leaves the possibility of the partial hydrogen-disorder in real ice II.

  15. The vibrationally adiabatic torsional potential energy surface of trans-stilbene

    NASA Astrophysics Data System (ADS)

    Chowdary, Praveen D.; Martinez, Todd J.; Gruebele, Martin

    2007-05-01

    The effect of vibrational Zero Point Energy (ZPE) on the torsional barriers of trans-stilbene is studied in the adiabatic approximation. The two torsional modes corresponding to phenyl rotation are explicitly separated, and the remaining modes are treated as normal coordinates. ZPE reduces the adiabatic barrier along the in-phase torsion from 198 to 13 cm -1. A one-dimensional adiabatic potential for the anti-phase torsion, including the ZPE of the in-phase torsion, reduces the adiabatic barrier from 260 to 58 cm -1. Comparison with recent electronic structure benchmark calculations suggests that vibrational corrections play a significant role in trans-stilbene's experimentally observed planar structure.

  16. Zero kinetic energy photoelectron spectroscopy of triphenylene.

    PubMed

    Harthcock, Colin; Zhang, Jie; Kong, Wei

    2014-06-28

    We report vibrational information of both the first electronically excited state and the ground cationic state of jet-cooled triphenylene via the techniques of resonantly enhanced multiphoton ionization (REMPI) and zero kinetic energy (ZEKE) photoelectron spectroscopy. The first excited electronic state S1 of the neutral molecule is of A1' symmetry and is therefore electric dipole forbidden in the D3h group. Consequently, there are no observable Franck-Condon allowed totally symmetric a1' vibrational bands in the REMPI spectrum. All observed vibrational transitions are due to Herzberg-Teller vibronic coupling to the E' third electronically excited state S3. The assignment of all vibrational bands as e' symmetry is based on comparisons with calculations using the time dependent density functional theory and spectroscopic simulations. When an electron is eliminated, the molecular frame undergoes Jahn-Teller distortion, lowering the point group to C2v and resulting in two nearly degenerate electronic states of A2 and B1 symmetry. Here we follow a crude treatment by assuming that all e' vibrational modes resolve into b2 and a1 modes in the C2v molecular frame. Some observed ZEKE transitions are tentatively assigned, and the adiabatic ionization threshold is determined to be 63 365 ± 7 cm(-1). The observed ZEKE spectra contain a consistent pattern, with a cluster of transitions centered near the same vibrational level of the cation as that of the intermediate state, roughly consistent with the propensity rule. However, complete assignment of the detailed vibrational structure due to Jahn-Teller coupling requires much more extensive calculations, which will be performed in the future.

  17. Observable consequences of zero-point energy

    NASA Astrophysics Data System (ADS)

    Sen, Siddhartha; Gupta, Kumar S.

    2017-12-01

    Spectral line widths, the Lamb shift and the Casimir effect are generally accepted to be observable consequences of the zero-point electromagnetic (ZPEM) fields. A new class of observable consequences of ZPEM field at the mesoscopic scale were recently proposed and observed. Here, we extend this class of observable effects and predict that mesoscopic water layers should have a high value for its solid-liquid phase transition temperature, as illustrated by water inside a single-walled carbon nanotube (CNT). For this case, our analysis predicts that the phase transition temperature scales inversely with the square of the effective radius available for the water flow within the CNT.

  18. Zero-point energy conservation in classical trajectory simulations: Application to H2CO

    NASA Astrophysics Data System (ADS)

    Lee, Kin Long Kelvin; Quinn, Mitchell S.; Kolmann, Stephen J.; Kable, Scott H.; Jordan, Meredith J. T.

    2018-05-01

    A new approach for preventing zero-point energy (ZPE) violation in quasi-classical trajectory (QCT) simulations is presented and applied to H2CO "roaming" reactions. Zero-point energy may be problematic in roaming reactions because they occur at or near bond dissociation thresholds and these channels may be incorrectly open or closed depending on if, or how, ZPE has been treated. Here we run QCT simulations on a "ZPE-corrected" potential energy surface defined as the sum of the molecular potential energy surface (PES) and the global harmonic ZPE surface. Five different harmonic ZPE estimates are examined with four, on average, giving values within 4 kJ/mol—chemical accuracy—for H2CO. The local harmonic ZPE, at arbitrary molecular configurations, is subsequently defined in terms of "projected" Cartesian coordinates and a global ZPE "surface" is constructed using Shepard interpolation. This, combined with a second-order modified Shepard interpolated PES, V, allows us to construct a proof-of-concept ZPE-corrected PES for H2CO, Veff, at no additional computational cost to the PES itself. Both V and Veff are used to model product state distributions from the H + HCO → H2 + CO abstraction reaction, which are shown to reproduce the literature roaming product state distributions. Our ZPE-corrected PES allows all trajectories to be analysed, whereas, in previous simulations, a significant proportion was discarded because of ZPE violation. We find ZPE has little effect on product rotational distributions, validating previous QCT simulations. Running trajectories on V, however, shifts the product kinetic energy release to higher energy than on Veff and classical simulations of kinetic energy release should therefore be viewed with caution.

  19. Transmission of Helium Isotopes through Graphdiyne Pores: Tunneling versus Zero Point Energy Effects.

    PubMed

    Hernández, Marta I; Bartolomei, Massimiliano; Campos-Martínez, José

    2015-10-29

    Recent progress in the production of new two-dimensional (2D) nanoporous materials is attracting considerable interest for applications to isotope separation in gases. In this paper we report a computational study of the transmission of (4)He and (3)He through the (subnanometer) pores of graphdiyne, a recently synthesized 2D carbon material. The He-graphdiyne interaction is represented by a force field parametrized upon ab initio calculations, and the (4)He/(3)He selectivity is analyzed by tunneling-corrected transition state theory. We have found that both zero point energy (of the in-pore degrees of freedom) and tunneling effects play an extraordinary role at low temperatures (≈20-30 K). However, both quantum features work in opposite directions in such a way that the selectivity ratio does not reach an acceptable value. Nevertheless, the efficiency of zero point energy is in general larger, so that (4)He tends to diffuse faster than (3)He through the graphdiyne membrane, with a maximum performance at 23 K. Moreover, it is found that the transmission rates are too small in the studied temperature range, precluding practical applications. It is concluded that the role of the in-pore degrees of freedom should be included in computations of the transmission probabilities of molecules through nanoporous materials.

  20. From Zero Energy Buildings to Zero Energy Districts

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

    Polly, Ben; Kutscher, Chuck; Macumber, Dan

    Some U.S. cities are planning advanced districts that have goals for zero energy, water, waste, and/or greenhouse gas emissions. From an energy perspective, zero energy districts present unique opportunities to cost-effectively achieve high levels of energy efficiency and renewable energy penetration across a collection of buildings that may be infeasible at the individual building scale. These high levels of performance are accomplished through district energy systems that harness renewable and wasted energy at large scales and flexible building loads that coordinate with variable renewable energy supply. Unfortunately, stakeholders face a lack of documented processes, tools, and best practices to assistmore » them in achieving zero energy districts. The National Renewable Energy Laboratory (NREL) is partnering on two new district projects in Denver: the National Western Center and the Sun Valley Neighborhood. We are working closely with project stakeholders in their zero energy master planning efforts to develop the resources needed to resolve barriers and create replicable processes to support future zero energy district efforts across the United States. Initial results of these efforts include the identification and description of key zero energy district design principles (maximizing building efficiency, solar potential, renewable thermal energy, and load control), economic drivers, and master planning principles. The work has also resulted in NREL making initial enhancements to the U.S. Department of Energy's open source building energy modeling platform (OpenStudio and EnergyPlus) with the long-term goal of supporting the design and optimization of energy districts.« less

  1. Vibration isolation using six degree-of-freedom quasi-zero stiffness magnetic levitation

    NASA Astrophysics Data System (ADS)

    Zhu, Tao; Cazzolato, Benjamin; Robertson, William S. P.; Zander, Anthony

    2015-12-01

    In laboratories and high-tech manufacturing applications, passive vibration isolators are often used to isolate vibration sensitive equipment from ground-borne vibrations. However, in traditional passive isolation devices, where the payload weight is supported by elastic structures with finite stiffness, a design trade-off between the load capacity and the vibration isolation performance is unavoidable. Low stiffness springs are often required to achieve vibration isolation, whilst high stiffness is desired for supporting payload weight. In this paper, a novel design of a six degree of freedom (six-dof) vibration isolator is presented, as well as the control algorithms necessary for stabilising the passively unstable maglev system. The system applies magnetic levitation as the payload support mechanism, which realises inherent quasi-zero stiffness levitation in the vertical direction, and zero stiffness in the other five dofs. While providing near zero stiffness in multiple dofs, the design is also able to generate static magnetic forces to support the payload weight. This negates the trade-off between load capacity and vibration isolation that often exists in traditional isolator designs. The paper firstly presents the novel design concept of the isolator and associated theories, followed by the mechanical and control system designs. Experimental results are then presented to demonstrate the vibration isolation performance of the proposed system in all six directions.

  2. A density functional theory study on the effect of zero-point energy corrections on the methanation profile on Fe(100).

    PubMed

    Govender, Ashriti; Ferré, Daniel Curulla; Niemantsverdriet, J W Hans

    2012-04-23

    The thermodynamics and kinetics of the surface hydrogenation of adsorbed atomic carbon to methane, following the reaction sequence C+4H(-->/<--)CH+3H(-->/<--)CH(2)+2H(-->/<--)CH(3)+H(-->/<--)CH(4), are studied on Fe(100) by means of density functional theory. An assessment is made on whether the adsorption energies and overall energy profile are affected when zero-point energy (ZPE) corrections are included. The C, CH and CH(2) species are most stable at the fourfold hollow site, while CH(3) prefers the twofold bridge site. Atomic hydrogen is adsorbed at both the twofold bridge and fourfold hollow sites. Methane is physisorbed on the surface and shows neither orientation nor site preference. It is easily desorbed to the gas phase once formed. The incorporation of ZPE corrections has a very slight, if any, effect on the adsorption energies and does not alter the trends with regards to the most stable adsorption sites. The successive addition of hydrogen to atomic carbon is endothermic up to the addition of the third hydrogen atom resulting in the methyl species, but exothermic in the final hydrogenation step, which leads to methane. The overall methanation reaction is endothermic when starting from atomic carbon and hydrogen on the surface. Zero-point energy corrections are rarely provided in the literature. Since they are derived from C-H bonds with characteristic vibrations on the order of 2500-3000 cm(-1), the equivalent ZPE of 1/2 hν is on the order of 0.2-0.3 eV and its effect on adsorption energy can in principle be significant. Particularly in reactions between CH(x) and H, the ZPE correction is expected to be significant, as additional C-H bonds are formed. In this instance, the methanation reaction energy of +0.77 eV increased to +1.45 eV with the inclusion of ZPE corrections, that is, less favourable. Therefore, it is crucial to include ZPE corrections when reporting reactions involving hydrogen-containing species. Copyright © 2012 WILEY-VCH Verlag Gmb

  3. Stable long-time semiclassical description of zero-point energy in high-dimensional molecular systems.

    PubMed

    Garashchuk, Sophya; Rassolov, Vitaly A

    2008-07-14

    Semiclassical implementation of the quantum trajectory formalism [J. Chem. Phys. 120, 1181 (2004)] is further developed to give a stable long-time description of zero-point energy in anharmonic systems of high dimensionality. The method is based on a numerically cheap linearized quantum force approach; stabilizing terms compensating for the linearization errors are added into the time-evolution equations for the classical and nonclassical components of the momentum operator. The wave function normalization and energy are rigorously conserved. Numerical tests are performed for model systems of up to 40 degrees of freedom.

  4. 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 .

  5. 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.

  6. A new potential energy surface for vibration-vibration coupling in HF-HF collisions. Formulation and quantal scattering calculations

    NASA Astrophysics Data System (ADS)

    Schwenke, David W.; Truhlar, Donald G.

    1988-04-01

    We present new ab initio calculations of the HF-HF interaction potential for the case where both molecules are simultaneously displaced from their equilibrium internuclear distance. These and previous ab initio calculations are then fit to a new analytic representation which is designed to be efficient to evaluate and to provide an especially faithful account of the forces along the vibrational coordinates. We use the new potential for two sets of quantal scattering calculations for collisions in three dimensions with total angular momentum zero. First we test that the angular harmonic representation of the anisotropy is adequate by comparing quantal rigid rotator calculations to those carried out for potentials involving higher angular harmonics and for which the expansion in angular harmonics is systematically increased to convergence. Then we carry out large-scale quantal calculations of vibration-vibration energy transfer including the coupling of both sets of vibrational and rotational coordinates. These calculations indicate that significant rotational energy transfer accompanies the vibration-to-vibration energy transfer process.

  7. On the contribution of intramolecular zero point energy to the equation of state of solid H2

    NASA Technical Reports Server (NTRS)

    Chandrasekharan, V.; Etters, R. D.

    1978-01-01

    Experimental evidence shows that the internal zero-point energy of the H2 molecule exhibits a relatively strong pressure dependence in the solid as well as changing considerably upon condensation. It is shown that these effects contribute about 6% to the total sublimation energy and to the pressure in the solid state. Methods to modify the ab initio isolated pair potential to account for these environmental effects are discussed.

  8. Zero point energy leakage in condensed phase dynamics: An assessment of quantum simulation methods for liquid water

    NASA Astrophysics Data System (ADS)

    Habershon, Scott; Manolopoulos, David E.

    2009-12-01

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  9. Zero point energy leakage in condensed phase dynamics: an assessment of quantum simulation methods for liquid water.

    PubMed

    Habershon, Scott; Manolopoulos, David E

    2009-12-28

    The approximate quantum mechanical ring polymer molecular dynamics (RPMD) and linearized semiclassical initial value representation (LSC-IVR) methods are compared and contrasted in a study of the dynamics of the flexible q-TIP4P/F water model at room temperature. For this water model, a RPMD simulation gives a diffusion coefficient that is only a few percent larger than the classical diffusion coefficient, whereas a LSC-IVR simulation gives a diffusion coefficient that is three times larger. We attribute this discrepancy to the unphysical leakage of initially quantized zero point energy (ZPE) from the intramolecular to the intermolecular modes of the liquid as the LSC-IVR simulation progresses. In spite of this problem, which is avoided by construction in RPMD, the LSC-IVR may still provide a useful approximation to certain short-time dynamical properties which are not so strongly affected by the ZPE leakage. We illustrate this with an application to the liquid water dipole absorption spectrum, for which the RPMD approximation breaks down at frequencies in the O-H stretching region owing to contamination from the internal modes of the ring polymer. The LSC-IVR does not suffer from this difficulty and it appears to provide quite a promising way to calculate condensed phase vibrational spectra.

  10. Communication: A new ab initio potential energy surface for HCl-H2O, diffusion Monte Carlo calculations of D0 and a delocalized zero-point wavefunction.

    PubMed

    Mancini, John S; Bowman, Joel M

    2013-03-28

    We report a global, full-dimensional, ab initio potential energy surface describing the HCl-H2O dimer. The potential is constructed from a permutationally invariant fit, using Morse-like variables, to over 44,000 CCSD(T)-F12b∕aug-cc-pVTZ energies. The surface describes the complex and dissociated monomers with a total RMS fitting error of 24 cm(-1). The normal modes of the minima, low-energy saddle point and separated monomers, the double minimum isomerization pathway and electronic dissociation energy are accurately described by the surface. Rigorous quantum mechanical diffusion Monte Carlo (DMC) calculations are performed to determine the zero-point energy and wavefunction of the complex and the separated fragments. The calculated zero-point energies together with a De value calculated from CCSD(T) with a complete basis set extrapolation gives a D0 value of 1348 ± 3 cm(-1), in good agreement with the recent experimentally reported value of 1334 ± 10 cm(-1) [B. E. Casterline, A. K. Mollner, L. C. Ch'ng, and H. Reisler, J. Phys. Chem. A 114, 9774 (2010)]. Examination of the DMC wavefunction allows for confident characterization of the zero-point geometry to be dominant at the C(2v) double-well saddle point and not the C(s) global minimum. Additional support for the delocalized zero-point geometry is given by numerical solutions to the 1D Schrödinger equation along the imaginary-frequency out-of-plane bending mode, where the zero-point energy is calculated to be 52 cm(-1) above the isomerization barrier. The D0 of the fully deuterated isotopologue is calculated to be 1476 ± 3 cm(-1), which we hope will stand as a benchmark for future experimental work.

  11. The paradoxical zero reflection at zero energy

    NASA Astrophysics Data System (ADS)

    Ahmed, Zafar; Sharma, Vibhu; Sharma, Mayank; Singhal, Ankush; Kaiwart, Rahul; Priyadarshini, Pallavi

    2017-03-01

    Usually, the reflection probability R(E) of a particle of zero energy incident on a potential which converges to zero asymptotically is found to be 1: R(0)=1. But earlier, a paradoxical phenomenon of zero reflection at zero energy (R(0)=0) has been revealed as a threshold anomaly. Extending the concept of half-bound state (HBS) of 3D, here we show that in 1D when a symmetric (asymmetric) attractive potential well possesses a zero-energy HBS, R(0)=0 (R(0)\\ll 1). This can happen only at some critical values q c of an effective parameter q of the potential well in the limit E\\to {0}+. We demonstrate this critical phenomenon in two simple analytically solvable models: square and exponential wells. However, in numerical calculations, even for these two models R(0)=0 is observed only as extrapolation to zero energy from low energies, close to a precise critical value q c. By numerical investigation of a variety of potential wells, we conclude that for a given potential well (symmetric or asymmetric), we can adjust the effective parameter q to have a low reflection at a low energy.

  12. Noncolocated Structural Vibration Suppression Using Zero Annihilation Periodic Control

    NASA Technical Reports Server (NTRS)

    Bayard, David S.; Boussalis, Dhemetrios

    1993-01-01

    The Zero Annihilation Periodic (ZAP) controller is applied to the problem of vibration control of a noncolocated flexible structure. It is shown that even though the transfer function is nonminimum-phase, a plant inverse controller can be designed which elicits a deadbeat closed-loop response.

  13. A practical method to avoid zero-point leak in molecular dynamics calculations: application to the water dimer.

    PubMed

    Czakó, Gábor; Kaledin, Alexey L; Bowman, Joel M

    2010-04-28

    We report the implementation of a previously suggested method to constrain a molecular system to have mode-specific vibrational energy greater than or equal to the zero-point energy in quasiclassical trajectory calculations [J. M. Bowman et al., J. Chem. Phys. 91, 2859 (1989); W. H. Miller et al., J. Chem. Phys. 91, 2863 (1989)]. The implementation is made practical by using a technique described recently [G. Czako and J. M. Bowman, J. Chem. Phys. 131, 244302 (2009)], where a normal-mode analysis is performed during the course of a trajectory and which gives only real-valued frequencies. The method is applied to the water dimer, where its effectiveness is shown by computing mode energies as a function of integration time. Radial distribution functions are also calculated using constrained quasiclassical and standard classical molecular dynamics at low temperature and at 300 K and compared to rigorous quantum path integral calculations.

  14. Semiclassical wave packet treatment of scattering resonances: application to the delta zero-point energy effect in recombination reactions.

    PubMed

    Vetoshkin, Evgeny; Babikov, Dmitri

    2007-09-28

    For the first time Feshbach-type resonances important in recombination reactions are characterized using the semiclassical wave packet method. This approximation allows us to determine the energies, lifetimes, and wave functions of the resonances and also to observe a very interesting correlation between them. Most important is that this approach permits description of a quantum delta-zero-point energy effect in recombination reactions and reproduces the anomalous rates of ozone formation.

  15. An Active Micro Vibration Isolator with Zero-Power Controlled Magnetic Suspension Technology

    NASA Astrophysics Data System (ADS)

    Hoque, Md. Emdadul; Takasaki, Masaya; Ishino, Yuji; Suzuki, Hirohisa; Mizuno, Takeshi

    In this paper, a three-degree-of-freedom vibration isolation system using active zero-power controlled magnetic suspension is presented in order to isolate vibrations transmitted from the ground and to attenuate the effect of direct disturbances on the table. The zero-compliance of the isolator for direct disturbances was realized by connecting a conventional mechanical spring in series with a negative spring produced by an active magnetic suspension mechanism. In this work, each degree-of-freedom-of-motion of the vibration isolator is treated analytically and it is shown that the developed system is capable to generate infinite stiffness in each mode. Experimental studies have been conducted as well to measure the effectiveness of the isolator under both types of disturbances. Further improvements for the developed system as well as the control techniques are also discussed.

  16. Changes in the zero-point energy of the protons as the source of the binding energy of water to A-phase DNA.

    PubMed

    Reiter, G F; Senesi, R; Mayers, J

    2010-10-01

    The measured changes in the zero-point kinetic energy of the protons are entirely responsible for the binding energy of water molecules to A phase DNA at the concentration of 6  water molecules/base pair. The changes in kinetic energy can be expected to be a significant contribution to the energy balance in intracellular biological processes and the properties of nano-confined water. The shape of the momentum distribution in the dehydrated A phase is consistent with coherent delocalization of some of the protons in a double well potential, with a separation of the wells of 0.2 Å.

  17. Zero-point fluctuations in naphthalene and their effect on charge transport parameters.

    PubMed

    Kwiatkowski, Joe J; Frost, Jarvist M; Kirkpatrick, James; Nelson, Jenny

    2008-09-25

    We calculate the effect of vibronic coupling on the charge transport parameters in crystalline naphthalene, between 0 and 400 K. We find that nuclear fluctuations can cause large changes in both the energy of a charge on a molecule and on the electronic coupling between molecules. As a result, nuclear fluctuations cause wide distributions of both energies and couplings. We show that these distributions have a small temperature dependence and that, even at high temperatures, vibronic coupling is dominated by the effect of zero-point fluctuations. Because of the importance of zero-point fluctuations, we find that the distributions of energies and couplings have substantial width, even at 0 K. Furthermore, vibronic coupling with high energy modes may be significant, even though these modes are never thermally activated. Our results have implications for the temperature dependence of charge mobilities in organic semiconductors.

  18. Mixed quantum/classical investigation of the photodissociation of NH3(Ã) and a practical method for maintaining zero-point energy in classical trajectories

    NASA Astrophysics Data System (ADS)

    Bonhommeau, David; Truhlar, Donald G.

    2008-07-01

    The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode ν2 with n2=0,…,6 quanta of vibration) in the à electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTU /SD+trajectory projection onto ZPE orbit (TRAPZ) and FSTU /SD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH2 internal energy distributions obtained for n2=0 and n2>1, as observed in experiments. Distributions obtained for n2=1 present an intermediate behavior between distributions obtained for smaller and larger n2 values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH2 internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n2=0 and n2=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

  19. Mixed quantum/classical investigation of the photodissociation of NH3(A) and a practical method for maintaining zero-point energy in classical trajectories.

    PubMed

    Bonhommeau, David; Truhlar, Donald G

    2008-07-07

    The photodissociation dynamics of ammonia upon excitation of the out-of-plane bending mode (mode nu(2) with n(2)=0,[ellipsis (horizontal)],6 quanta of vibration) in the A electronic state is investigated by means of several mixed quantum/classical methods, and the calculated final-state properties are compared to experiments. Five mixed quantum/classical methods are tested: one mean-field approach (the coherent switching with decay of mixing method), two surface-hopping methods [the fewest switches with time uncertainty (FSTU) and FSTU with stochastic decay (FSTU/SD) methods], and two surface-hopping methods with zero-point energy (ZPE) maintenance [the FSTUSD+trajectory projection onto ZPE orbit (TRAPZ) and FSTUSD+minimal TRAPZ (mTRAPZ) methods]. We found a qualitative difference between final NH(2) internal energy distributions obtained for n(2)=0 and n(2)>1, as observed in experiments. Distributions obtained for n(2)=1 present an intermediate behavior between distributions obtained for smaller and larger n(2) values. The dynamics is found to be highly electronically nonadiabatic with all these methods. NH(2) internal energy distributions may have a negative energy tail when the ZPE is not maintained throughout the dynamics. The original TRAPZ method was designed to maintain ZPE in classical trajectories, but we find that it leads to unphysically high internal vibrational energies. The mTRAPZ method, which is new in this work and provides a general method for maintaining ZPE in either single-surface or multisurface trajectories, does not lead to unphysical results and is much less time consuming. The effect of maintaining ZPE in mixed quantum/classical dynamics is discussed in terms of agreement with experimental findings. The dynamics for n(2)=0 and n(2)=6 are also analyzed to reveal details not available from experiment, in particular, the time required for quenching of electronic excitation and the adiabatic energy gap and geometry at the time of quenching.

  20. Effect of transverse vibrations of fissile nuclei on the angular and spin distributions of low-energy fission fragments

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

    Bunakov, V. E.; Kadmensky, S. G., E-mail: kadmensky@phys.vsu.ru; Lyubashevsky, D. E.

    2016-05-15

    It is shown that A. Bohr’s classic theory of angular distributions of fragments originating from low-energy fission should be supplemented with quantum corrections based on the involvement of a superposition of a very large number of angular momenta L{sub m} in the description of the relative motion of fragments flying apart along the straight line coincidentwith the symmetry axis. It is revealed that quantum zero-point wriggling-type vibrations of the fissile system in the vicinity of its scission point are a source of these angular momenta and of high fragment spins observed experimentally.

  1. Complexes and saddle point structures, vibrational frequencies and relative energies of intermediates for CH2Br + HBr «-» CH3Br + Br

    NASA Astrophysics Data System (ADS)

    Espinosa-Garcia, J.

    Ab initio molecular orbital theory was used to study parts of the reaction between the CH2Br radical and the HBr molecule, and two possibilities were analysed: attack on the hydrogen and attack on the bromine of the HBr molecule. Optimized geometries and harmonic vibrational frequencies were calculated at the second-order Moller-Plesset perturbation theory levels, and comparison with available experimental data was favourable. Then single-point calculations were performed at several higher levels of calculation. In the attack on the hydrogen of HBr, two stationary points were located on the direct hydrogen abstraction reaction path: a very weak hydrogen bonded complex of reactants, C···HBr, close to the reactants, followed by the saddle point (SP). The effects of level of calculation (method + basis set), spin projection, zeropoint energy, thermal corrections (298K), spin-orbit coupling and basis set superposition error (BSSE) on the energy changes were analysed. Taking the reaction enthalpy (298K) as reference, agreement with experiment was obtained only when high correlation energy and large basis sets were used. It was concluded that at room temperature (i.e., with zero-point energy and thermal corrections), when the BSSE was included, the complex disappears and the activation enthalpy (298K) ranges from 0.8kcal mol-1 to 1.4kcal mol-1 above the reactants, depending on the level of calculation. It was concluded also that this result is the balance of a complicated interplay of many factors, which are affected by uncertainties in the theoretical calculations. Finally, another possible complex (X complex), which involves the alkyl radical being attracted to the halogen end of HBr (C···BrH), was explored also. It was concluded that this X complex does not exist at room temperature.

  2. Identification of bearing faults using time domain zero-crossings

    NASA Astrophysics Data System (ADS)

    William, P. E.; Hoffman, M. W.

    2011-11-01

    In this paper, zero-crossing characteristic features are employed for early detection and identification of single point bearing defects in rotating machinery. As a result of bearing defects, characteristic defect frequencies appear in the machine vibration signal, normally requiring spectral analysis or envelope analysis to identify the defect type. Zero-crossing features are extracted directly from the time domain vibration signal using only the duration between successive zero-crossing intervals and do not require estimation of the rotational frequency. The features are a time domain representation of the composite vibration signature in the spectral domain. Features are normalized by the length of the observation window and classification is performed using a multilayer feedforward neural network. The model was evaluated on vibration data recorded using an accelerometer mounted on an induction motor housing subjected to a number of single point defects with different severity levels.

  3. Role of zero-point effects in stabilizing the ground state structure of bulk Fe2P

    NASA Astrophysics Data System (ADS)

    Bhat, Soumya S.; Gupta, Kapil; Bhattacharjee, Satadeep; Lee, Seung-Cheol

    2018-05-01

    Structural stability of Fe2P is investigated in detail using first-principles calculations based on density functional theory. While the orthorhombic C23 phase is found to be energetically more stable, the experiments suggest it to be hexagonal C22 phase. In the present study, we show that in order to obtain the correct ground state structure of Fe2P from the first-principles based methods it is utmost necessary to consider the zero-point effects such as zero-point vibrations and spin fluctuations. This study demonstrates an exceptional case where a bulk material is stabilized by quantum effects, which are usually important in low-dimensional materials. Our results also indicate the possibility of magnetic field induced structural quantum phase transition in Fe2P, which should form the basis for further theoretical and experimental efforts.

  4. NASA Net Zero Energy Buildings Roadmap

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

    Pless, S.; Scheib, J.; Torcellini, P.

    In preparation for the time-phased net zero energy requirement for new federal buildings starting in 2020, set forth in Executive Order 13514, NASA requested that the National Renewable Energy Laboratory (NREL) to develop a roadmap for NASA's compliance. NASA detailed a Statement of Work that requested information on strategic, organizational, and tactical aspects of net zero energy buildings. In response, this document presents a high-level approach to net zero energy planning, design, construction, and operations, based on NREL's first-hand experience procuring net zero energy construction, and based on NREL and other industry research on net zero energy feasibility. The strategicmore » approach to net zero energy starts with an interpretation of the executive order language relating to net zero energy. Specifically, this roadmap defines a net zero energy acquisition process as one that sets an aggressive energy use intensity goal for the building in project planning, meets the reduced demand goal through energy efficiency strategies and technologies, then adds renewable energy in a prioritized manner, using building-associated, emission- free sources first, to offset the annual energy use required at the building; the net zero energy process extends through the life of the building, requiring a balance of energy use and production in each calendar year.« less

  5. Computational thermochemistry: Automated generation of scale factors for vibrational frequencies calculated by electronic structure model chemistries

    NASA Astrophysics Data System (ADS)

    Yu, Haoyu S.; Fiedler, Lucas J.; Alecu, I. M.; Truhlar, Donald G.

    2017-01-01

    We present a Python program, FREQ, for calculating the optimal scale factors for calculating harmonic vibrational frequencies, fundamental vibrational frequencies, and zero-point vibrational energies from electronic structure calculations. The program utilizes a previously published scale factor optimization model (Alecu et al., 2010) to efficiently obtain all three scale factors from a set of computed vibrational harmonic frequencies. In order to obtain the three scale factors, the user only needs to provide zero-point energies of 15 or 6 selected molecules. If the user has access to the Gaussian 09 or Gaussian 03 program, we provide the option for the user to run the program by entering the keywords for a certain method and basis set in the Gaussian 09 or Gaussian 03 program. Four other Python programs, input.py, input6, pbs.py, and pbs6.py, are also provided for generating Gaussian 09 or Gaussian 03 input and PBS files. The program can also be used with data from any other electronic structure package. A manual of how to use this program is included in the code package.

  6. Zero Energy Use School.

    ERIC Educational Resources Information Center

    Nelson, Brian, Ed.; And Others

    The economic and physical realities of an energy shortage have caused many educators to consider alternative sources of energy when constructing their schools. This book contains studies and designs by fifth-year architecture students concerning the proposed construction of a zero energy-use elementary school in Albany, Oregon. "Zero energy…

  7. Zero-point Energy is Needed in Molecular Dynamics Calculations to Access the Saddle Point for H+HCN→H2CN* and cis/trans-HCNH* on a New Potential Energy Surface.

    PubMed

    Wang, Xiaohong; Bowman, Joel M

    2013-02-12

    We calculate the probabilities for the association reactions H+HCN→H2CN* and cis/trans-HCNH*, using quasiclassical trajectory (QCT) and classical trajectory (CT) calculations, on a new global ab initio potential energy surface (PES) for H2CN including the reaction channels. The surface is a linear least-squares fit of roughly 60 000 CCSD(T)-F12b/aug-cc-pVDZ electronic energies, using a permutationally invariant basis with Morse-type variables. The reaction probabilities are obtained at a variety of collision energies and impact parameters. Large differences in the threshold energies in the two types of dynamics calculations are traced to the absence of zero-point energy in the CT calculations. We argue that the QCT threshold energy is the realistic one. In addition, trajectories find a direct pathway to trans-HCNH, even though there is no obvious transition state (TS) for this pathway. Instead the saddle point (SP) for the addition to cis-HCNH is evidently also the TS for direct formation of trans-HCNH.

  8. Ubiquity of quantum zero-point fluctuations in dislocation glide

    NASA Astrophysics Data System (ADS)

    Landeiro Dos Reis, Marie; Choudhury, Anshuman; Proville, Laurent

    2017-03-01

    Modeling the dislocation glide through atomic scale simulations in Al, Cu, and Ni and in solid solution alloys Al(Mg) and Cu(Ag), we show that in the course of the plastic deformation the variation of the crystal zero-point energy (ZPE) and the dislocation potential energy barriers are of opposite sign. The multiplicity of situations where we have observed the same trend allows us to conclude that quantum fluctuations, giving rise to the crystal ZPE, make easier the dislocation glide in most materials, even those constituted of atoms heavier than H and He.

  9. Observation of b 2 symmetry vibrational levels of the SO 2C 1B 2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

    DOE PAGES

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.; ...

    2016-04-14

    Here, the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b 2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ~ state are vibronically forbidden. We use IR-UV double resonance to observe the b 2 vibrational levels of the C state below 1600 cm –1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results frommore » the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a 1 and b 2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

  10. Observation of b 2 symmetry vibrational levels of the SO 2C 1B 2 state: Vibrational level staggering, Coriolis interactions, and rotation-vibration constants

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

    Park, G. Barratt; Jiang, Jun; Saladrigas, Catherine A.

    Here, the C 1B 2 state of SO 2 has a double-minimum potential in the antisymmetric stretch coordinate, such that the minimum energy geometry has nonequivalent SO bond lengths. However, low-lying levels with odd quanta of antisymmetric stretch (b 2 vibrational symmetry) have not previously been observed because transitions into these levels from the zero-point level of the X ~ state are vibronically forbidden. We use IR-UV double resonance to observe the b 2 vibrational levels of the C state below 1600 cm –1 of vibrational excitation. This enables a direct characterization of the vibrational level staggering that results frommore » the double-minimum potential. In addition, it allows us to deperturb the strong c-axis Coriolis interactions between levels of a 1 and b 2 vibrational symmetry, and to determine accurately the vibrational dependence of the rotational constants in the distorted C electronic state.« less

  11. A Smart Load Interface and Voltage Regulator for Electrostatic Vibration Energy Harvester

    NASA Astrophysics Data System (ADS)

    Bedier, Mohammed; Basset, Philippe; Galayko, Dimitri

    2016-11-01

    This paper presents a new implementation in ams 0.35μm HV technology of a complete energy management system for an electrostatic vibrational energy harvester (e-VEH). It is based on the Bennet's doubler architecture and includes a load voltage regulator (LVR) and a smart Load Interface (LI) that are self-controlled with internal voltages for maximum power point tracking (MMPT). The CMOS implementation makes use of an energy harvester that is capable of producing up to 1.8μW at harmonic excitation, given its internal voltage is kept within its optimum. An intermediate LI stage and its controller makes use of a high side switch with zero static power level shifter, and a low power hysteresis comparator. A full circuit level simulation with a VHDL-AMS model of the e-VEH presented was successfully achieved, indicating that the proposed load interface controller consumes less than 100nW average power. Moreover, a LVR regulates the buffer and discharge the harvested energy into a generic resistive load maintaining the voltage within a nominal value of 2 Volts.

  12. A global ab initio potential for HCN/HNC, exact vibrational energies, and comparison to experiment

    NASA Technical Reports Server (NTRS)

    Bentley, Joseph A.; Bowman, Joel M.; Gazdy, Bela; Lee, Timothy J.; Dateo, Christopher E.

    1992-01-01

    An ab initio (i.e., from first principles) calculation of vibrational energies of HCN and HNC is reported. The vibrational calculations were done with a new potential derived from a fit to 1124 ab initio electronic energies which were calculated using the highly accurate CCSD(T) coupled-cluster method in conjunction with a large atomic natural orbital basis set. The properties of this potential are presented, and the vibrational calculations are compared to experiment for 54 vibrational transitions, 39 of which are for zero total angular momentum, J = 0, and 15 of which are for J = 1. The level of agreement with experiment is unprecedented for a triatomic with two nonhydrogen atoms, and demonstrates the capability of the latest computational methods to give reliable predictions on a strongly bound triatomic molecule at very high levels of vibrational excitation.

  13. Wave-packet formation at the zero-dispersion point in the Gardner-Ostrovsky equation.

    PubMed

    Whitfield, A J; Johnson, E R

    2015-05-01

    The long-time effect of weak rotation on an internal solitary wave is the decay into inertia-gravity waves and the eventual emergence of a coherent, steadily propagating, nonlinear wave packet. There is currently no entirely satisfactory explanation as to why these wave packets form. Here the initial value problem is considered within the context of the Gardner-Ostrovsky, or rotation-modified extended Korteweg-de Vries, equation. The linear Gardner-Ostrovsky equation has maximum group velocity at a critical wave number, often called the zero-dispersion point. It is found here that a nonlinear splitting of the wave-number spectrum at the zero-dispersion point, where energy is shifted into the modulationally unstable regime of the Gardner-Ostrovsky equation, is responsible for the wave-packet formation. Numerical comparisons of the decay of a solitary wave in the Gardner-Ostrovsky equation and a derived nonlinear Schrödinger equation at the zero-dispersion point are used to confirm the spectral splitting.

  14. Vibrational self-consistent field theory using optimized curvilinear coordinates.

    PubMed

    Bulik, Ireneusz W; Frisch, Michael J; Vaccaro, Patrick H

    2017-07-28

    A vibrational SCF model is presented in which the functions forming the single-mode functions in the product wavefunction are expressed in terms of internal coordinates and the coordinates used for each mode are optimized variationally. This model involves no approximations to the kinetic energy operator and does not require a Taylor-series expansion of the potential. The non-linear optimization of coordinates is found to give much better product wavefunctions than the limited variations considered in most previous applications of SCF methods to vibrational problems. The approach is tested using published potential energy surfaces for water, ammonia, and formaldehyde. Variational flexibility allowed in the current ansätze results in excellent zero-point energies expressed through single-product states and accurate fundamental transition frequencies realized by short configuration-interaction expansions. Fully variational optimization of single-product states for excited vibrational levels also is discussed. The highlighted methodology constitutes an excellent starting point for more sophisticated treatments, as the bulk characteristics of many-mode coupling are accounted for efficiently in terms of compact wavefunctions (as evident from the accurate prediction of transition frequencies).

  15. Zero-Point Spin-Fluctuations of Single Adatoms.

    PubMed

    Ibañez-Azpiroz, Julen; Dos Santos Dias, Manuel; Blügel, Stefan; Lounis, Samir

    2016-07-13

    Stabilizing the magnetic signal of single adatoms is a crucial step toward their successful usage in widespread technological applications such as high-density magnetic data storage devices. The quantum mechanical nature of these tiny objects, however, introduces intrinsic zero-point spin-fluctuations that tend to destabilize the local magnetic moment of interest by dwindling the magnetic anisotropy potential barrier even at absolute zero temperature. Here, we elucidate the origins and quantify the effect of the fundamental ingredients determining the magnitude of the fluctuations, namely, the (i) local magnetic moment, (ii) spin-orbit coupling, and (iii) electron-hole Stoner excitations. Based on a systematic first-principles study of 3d and 4d adatoms, we demonstrate that the transverse contribution of the fluctuations is comparable in size to the magnetic moment itself, leading to a remarkable ≳50% reduction of the magnetic anisotropy energy. Our analysis gives rise to a comprehensible diagram relating the fluctuation magnitude to characteristic features of adatoms, providing practical guidelines for designing magnetically stable nanomagnets with minimal quantum fluctuations.

  16. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    NASA Astrophysics Data System (ADS)

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; Hermes, Matthew R.; Hirata, So

    2017-09-01

    A new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrational zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss-Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm-1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.

  17. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO⁺(H₂O) cluster using accurate potential energy and dipole moment surfaces.

    PubMed

    Homayoon, Zahra

    2014-09-28

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO(+)(H2O) cluster is reported. The PES is based on fitting of roughly 32,000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO(+)(H2O) and NO(+)(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO(+)(H2O) and NO(+)(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO(+)(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  18. MULTIMODE quantum calculations of vibrational energies and IR spectrum of the NO+(H2O) cluster using accurate potential energy and dipole moment surfaces

    NASA Astrophysics Data System (ADS)

    Homayoon, Zahra

    2014-09-01

    A new, full (nine)-dimensional potential energy surface and dipole moment surface to describe the NO+(H2O) cluster is reported. The PES is based on fitting of roughly 32 000 CCSD(T)-F12/aug-cc-pVTZ electronic energies. The surface is a linear least-squares fit using a permutationally invariant basis with Morse-type variables. The PES is used in a Diffusion Monte Carlo study of the zero-point energy and wavefunction of the NO+(H2O) and NO+(D2O) complexes. Using the calculated ZPE the dissociation energies of the clusters are reported. Vibrational configuration interaction calculations of NO+(H2O) and NO+(D2O) using the MULTIMODE program are performed. The fundamental, a number of overtone, and combination states of the clusters are reported. The IR spectrum of the NO+(H2O) cluster is calculated using 4, 5, 7, and 8 modes VSCF/CI calculations. The anharmonic, coupled vibrational calculations, and IR spectrum show very good agreement with experiment. Mode coupling of the water "antisymmetric" stretching mode with the low-frequency intermolecular modes results in intensity borrowing.

  19. Zero-point term and quantum effects in the Johnson noise of resistors: a critical appraisal

    NASA Astrophysics Data System (ADS)

    Kish, Laszlo B.; Niklasson, Gunnar A.; Granqvist, Claes G.

    2016-05-01

    There is a longstanding debate about the zero-point term in the Johnson noise voltage of a resistor. This term originates from a quantum-theoretical treatment of the fluctuation-dissipation theorem (FDT). Is the zero-point term really there, or is it only an experimental artifact, due to the uncertainty principle, for phase-sensitive amplifiers? Could it be removed by renormalization of theories? We discuss some historical measurement schemes that do not lead to the effect predicted by the FDT, and we analyse new features that emerge when the consequences of the zero-point term are measured via the mean energy and force in a capacitor shunting the resistor. If these measurements verify the existence of a zero-point term in the noise, then two types of perpetual motion machines can be constructed. Further investigation with the same approach shows that, in the quantum limit, the Johnson-Nyquist formula is also invalid under general conditions even though it is valid for a resistor-antenna system. Therefore we conclude that in a satisfactory quantum theory of the Johnson noise, the FDT must, as a minimum, include also the measurement system used to evaluate the observed quantities. Issues concerning the zero-point term may also have implications for phenomena in advanced nanotechnology.

  20. Zero point and zero suffix methods with robust ranking for solving fully fuzzy transportation problems

    NASA Astrophysics Data System (ADS)

    Ngastiti, P. T. B.; Surarso, Bayu; Sutimin

    2018-05-01

    Transportation issue of the distribution problem such as the commodity or goods from the supply tothe demmand is to minimize the transportation costs. Fuzzy transportation problem is an issue in which the transport costs, supply and demand are in the form of fuzzy quantities. Inthe case study at CV. Bintang Anugerah Elektrik, a company engages in the manufacture of gensets that has more than one distributors. We use the methods of zero point and zero suffix to investigate the transportation minimum cost. In implementing both methods, we use robust ranking techniques for the defuzzification process. The studyresult show that the iteration of zero suffix method is less than that of zero point method.

  1. Multi-directional electromagnetic vibration energy harvester using circular Halbach array

    NASA Astrophysics Data System (ADS)

    Qiu, Jing; Liu, Xin; Hu, Zhenwen; Chang, Qijie; Gao, Yuan; Yang, Jin; Wen, Jing; Tang, Xiaosheng; Hu, Wei

    2017-05-01

    In this paper, a multi-directional electromagnetic vibration energy harvester (EVEH) using the circular Halbach array (HA) is presented based on the Faraday's law of electromagnetic induction. The circular HA is a specific arrangement of permanent magnets which could concentrate the magnetic field inside the circular array by a certain rule, while reduce the magnetic field outside the circular array to almost zero at the same time. The HA could break through the limitation of the related published vibration energy harvesters that could work in only one single direction. Thus, it could optimize the collecting efficiency. The experimental results show that the presented harvester could generate considerable electric output power in all vibrating directions. An optimal output power is 9.32 mW at a resonant frequency of 15.40 Hz with an acceleration of 0.5 g (with g=9.8 m/s2) across a 700-turn coil in the vibrating direction of 90°, which is 1.53 times than the minimum optimal one in the direction of 45°. The EVEH using the circular HA could work in all directions and generate considerable electric output power, which validates the feasibility of the EVEH that works in all directions and is beneficial for improving the practical application.

  2. Computational Thermochemistry: Scale Factor Databases and Scale Factors for Vibrational Frequencies Obtained from Electronic Model Chemistries.

    PubMed

    Alecu, I M; Zheng, Jingjing; Zhao, Yan; Truhlar, Donald G

    2010-09-14

    Optimized scale factors for calculating vibrational harmonic and fundamental frequencies and zero-point energies have been determined for 145 electronic model chemistries, including 119 based on approximate functionals depending on occupied orbitals, 19 based on single-level wave function theory, three based on the neglect-of-diatomic-differential-overlap, two based on doubly hybrid density functional theory, and two based on multicoefficient correlation methods. Forty of the scale factors are obtained from large databases, which are also used to derive two universal scale factor ratios that can be used to interconvert between scale factors optimized for various properties, enabling the derivation of three key scale factors at the effort of optimizing only one of them. A reduced scale factor optimization model is formulated in order to further reduce the cost of optimizing scale factors, and the reduced model is illustrated by using it to obtain 105 additional scale factors. Using root-mean-square errors from the values in the large databases, we find that scaling reduces errors in zero-point energies by a factor of 2.3 and errors in fundamental vibrational frequencies by a factor of 3.0, but it reduces errors in harmonic vibrational frequencies by only a factor of 1.3. It is shown that, upon scaling, the balanced multicoefficient correlation method based on coupled cluster theory with single and double excitations (BMC-CCSD) can lead to very accurate predictions of vibrational frequencies. With a polarized, minimally augmented basis set, the density functionals with zero-point energy scale factors closest to unity are MPWLYP1M (1.009), τHCTHhyb (0.989), BB95 (1.012), BLYP (1.013), BP86 (1.014), B3LYP (0.986), MPW3LYP (0.986), and VSXC (0.986).

  3. Measurements of the electric field of zero-point optical phonons in GaAs quantum wells support the Urbach rule for zero-temperature lifetime broadening.

    PubMed

    Bhattacharya, Rupak; Mondal, Richarj; Khatua, Pradip; Rudra, Alok; Kapon, Eli; Malzer, Stefan; Döhler, Gottfried; Pal, Bipul; Bansal, Bhavtosh

    2015-01-30

    We study a specific type of lifetime broadening resulting in the well-known exponential "Urbach tail" density of states within the energy gap of an insulator. After establishing the frequency and temperature dependence of the Urbach edge in GaAs quantum wells, we show that the broadening due to the zero-point optical phonons is the fundamental limit to the Urbach slope in high-quality samples. In rough analogy with Welton's heuristic interpretation of the Lamb shift, the zero-temperature contribution to the Urbach slope can be thought of as arising from the electric field of the zero-point longitudinal-optical phonons. The value of this electric field is experimentally measured to be 3  kV cm-1, in excellent agreement with the theoretical estimate.

  4. Computation of deuterium isotope perturbation of 13C NMR chemical shifts of alkanes: a local mode zero-point level approach.

    PubMed

    Yang, Kin S; Hudson, Bruce

    2010-11-25

    Replacement of H by D perturbs the (13)C NMR chemical shifts of an alkane molecule. This effect is largest for the carbon to which the D is attached, diminishing rapidly with intervening bonds. The effect is sensitive to stereochemistry and is large enough to be measured reliably. A simple model based on the ground (zero point) vibrational level and treating only the C-H(D) degrees of freedom (local mode approach) is presented. The change in CH bond length with H/D substitution as well as the reduction in the range of the zero-point level probability distribution for the stretch and both bend degrees of freedom are computed. The (13)C NMR chemical shifts are computed with variation in these three degrees of freedom, and the results are averaged with respect to the H and D distribution functions. The resulting differences in the zero-point averaged chemical shifts are compared with experimental values of the H/D shifts for a series of cycloalkanes, norbornane, adamantane, and protoadamantane. Agreement is generally very good. The remaining differences are discussed. The proton spectrum of cyclohexane- is revisited and updated with improved agreement with experiment.

  5. Zero-point corrections for isotropic coupling constants for cyclohexadienyl radical, C₆H₇ and C₆H₆Mu: beyond the bond length change approximation.

    PubMed

    Hudson, Bruce S; Chafetz, Suzanne K

    2013-04-25

    Zero-point vibrational level averaging for electron spin resonance (ESR) and muon spin resonance (µSR) hyperfine coupling constants (HFCCs) are computed for H and Mu isotopomers of the cyclohexadienyl radical. A local mode approximation previously developed for computation of the effect of replacement of H by D on ¹³C-NMR chemical shifts is used. DFT methods are used to compute the change in energy and HFCCs when the geometry is changed from the equilibrium values for the stretch and both bend degrees of freedom. This variation is then averaged over the probability distribution for each degree of freedom. The method is tested using data for the methylene group of C₆H₇, cyclohexadienyl radical and its Mu analog. Good agreement is found for the difference between the HFCCs for Mu and H of CHMu and that for H of CHMu and CH₂ of the parent radical methylene group. All three of these HFCCs are the same in the absence of the zero point average, a one-parameter fit of the static HFCC, a(0), can be computed. That value, 45.2 Gauss, is compared to the results of several fixed geometry electronic structure computations. The HFCC values for the ortho, meta and para H atoms are then discussed.

  6. Vibrational treatment of the formic acid double minimum case in valence coordinates

    NASA Astrophysics Data System (ADS)

    Richter, Falk; Carbonnière, P.

    2018-02-01

    One single full dimensional valence coordinate HCOOH ground state potential energy surface accurate for both cis and trans conformers for all levels up to 6000 cm-1 relative to trans zero point energy has been generated at CCSD(T)-F12a/aug-cc-pVTZ level. The fundamentals and a set of eigenfunctions complete up to about 3120 and 2660 cm-1 for trans- and cis-HCOOH, respectively, have been calculated and assigned using the improved relaxation method of the Heidelberg multi-configuration time-dependent Hartree package and an exact expression for the kinetic energy in valence coordinates generated by the TANA program. The calculated trans fundamental transition frequencies agree with experiment to within 5 cm-1. A few reassignments are suggested. Our results discard any cis trans delocalization effects for vibrational eigenfunctions up to 3640 cm-1 relative to trans zero point energy.

  7. Electronic Zero-Point Oscillations in the Strong-Interaction Limit of Density Functional Theory.

    PubMed

    Gori-Giorgi, Paola; Vignale, Giovanni; Seidl, Michael

    2009-04-14

    The exchange-correlation energy in Kohn-Sham density functional theory can be expressed exactly in terms of the change in the expectation of the electron-electron repulsion operator when, in the many-electron Hamiltonian, this same operator is multiplied by a real parameter λ varying between 0 (Kohn-Sham system) and 1 (physical system). In this process, usually called adiabatic connection, the one-electron density is kept fixed by a suitable local one-body potential. The strong-interaction limit of density functional theory, defined as the limit λ→∞, turns out to be like the opposite noninteracting Kohn-Sham limit (λ→0) mathematically simpler than the physical (λ = 1) case and can be used to build an approximate interpolation formula between λ→0 and λ→∞ for the exchange-correlation energy. Here we extend the systematic treatment of the λ→∞ limit [Phys. Rev. A 2007, 75, 042511] to the next leading term, describing zero-point oscillations of strictly correlated electrons, with numerical examples for small spherical atoms. We also propose an improved approximate functional for the zero-point term and a revised interpolation formula for the exchange-correlation energy satisfying more exact constraints.

  8. Energy transfer of highly vibrationally excited biphenyl.

    PubMed

    Hsu, Hsu Chen; Dyakov, Yuri; Ni, Chi-Kung

    2010-11-07

    The energy transfer between Kr atoms and highly vibrationally excited, rotationally cold biphenyl in the triplet state was investigated using crossed-beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques. Compared to the energy transfer of naphthalene, energy transfer of biphenyl shows more forward scattering, less complex formation, larger cross section for vibrational to translational (V→T) energy transfer, smaller cross section for translational to vibrational and rotational (T→VR) energy transfer, larger total collisional cross section, and more energy transferred from vibration to translation. Significant increase in the large V→T energy transfer probabilities, termed supercollisions, was observed. The difference in the energy transfer of highly vibrationally excited molecules between rotationally cold naphthalene and rotationally cold biphenyl is very similar to the difference in the energy transfer of highly vibrationally excited molecules between rotationally cold naphthalene and rotationally hot naphthalene. The low-frequency vibrational modes with out-of-plane motion and rotationlike wide-angle motion are attributed to make the energy transfer of biphenyl different from that of naphthalene.

  9. Broken symmetries, zero-energy modes, and quantum transport in disordered graphene: from supermetallic to insulating regimes.

    PubMed

    Cresti, Alessandro; Ortmann, Frank; Louvet, Thibaud; Van Tuan, Dinh; Roche, Stephan

    2013-05-10

    The role of defect-induced zero-energy modes on charge transport in graphene is investigated using Kubo and Landauer transport calculations. By tuning the density of random distributions of monovacancies either equally populating the two sublattices or exclusively located on a single sublattice, all conduction regimes are covered from direct tunneling through evanescent modes to mesoscopic transport in bulk disordered graphene. Depending on the transport measurement geometry, defect density, and broken sublattice symmetry, the Dirac-point conductivity is either exceptionally robust against disorder (supermetallic state) or suppressed through a gap opening or by algebraic localization of zero-energy modes, whereas weak localization and the Anderson insulating regime are obtained for higher energies. These findings clarify the contribution of zero-energy modes to transport at the Dirac point, hitherto controversial.

  10. Modified relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons

    PubMed Central

    Dunkelberger, A. D.; Spann, B. T.; Fears, K. P.; Simpkins, B. S.; Owrutsky, J. C.

    2016-01-01

    Coupling vibrational transitions to resonant optical modes creates vibrational polaritons shifted from the uncoupled molecular resonances and provides a convenient way to modify the energetics of molecular vibrations. This approach is a viable method to explore controlling chemical reactivity. In this work, we report pump–probe infrared spectroscopy of the cavity-coupled C–O stretching band of W(CO)6 and the direct measurement of the lifetime of a vibration-cavity polariton. The upper polariton relaxes 10 times more quickly than the uncoupled vibrational mode. Tuning the polariton energy changes the polariton transient spectra and relaxation times. We also observe quantum beats, so-called vacuum Rabi oscillations, between the upper and lower vibration-cavity polaritons. In addition to establishing that coupling to an optical cavity modifies the energy-transfer dynamics of the coupled molecules, this work points out the possibility of systematic and predictive modification of the excited-state kinetics of vibration-cavity polariton systems. PMID:27874010

  11. "Vibrational bonding": a new type of chemical bond is discovered.

    PubMed

    Rhodes, Christopher J; Macrae, Roderick M

    2015-01-01

    A long-sought but elusive new type of chemical bond, occurring on a minimum-free, purely repulsive potential energy surface, has recently been convincingly shown to be possible on the basis of high-level quantum-chemical calculations. This type of bond, termed a vibrational bond, forms because the total energy, including the dynamical energy of the nuclei, is lower than the total energy of the dissociated products, including their vibrational zero-point energy. For this to be the case, the ZPE of the product molecule must be very high, which is ensured by replacing a conventional hydrogen atom with its light isotope muonium (Mu, mass = 1/9 u) in the system Br-H-Br, a natural transition state in the reaction between Br and HBr. A paramagnetic species observed in the reaction Mu +Br2 has been proposed as a first experimental sighting of this species, but definitive identification remains challenging.

  12. U. S. goal: zero energy growth

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

    McCulla, J.

    Commentary:as envisioned by the ford foundation's energy policy project, zero energy growth would not mean austerity, but a better living standard for everyone. With sufficient incentive, industry could cut energy demand by 10-15% by 1980. Upgraded federal housing admin. standards for new dwellings could require more insulation. Electric heat, an energy waster of growing prominence, should be curbed. The logic in federal support of zero economic growth is defined.

  13. Simultaneous Vibration Suppression and Energy Harvesting

    DTIC Science & Technology

    2013-08-15

    D.J., 2011. “Modeling and Analysis of Piezoelectric Energy Harvesting from Aeroelastic Vibrations Using the Doublet-Lattice Method,” ASME Journal...Friswell, M. I., and Inman, D. J., 2009, “ Piezoelectric Energy Harvesting from Broadband Random Vibrations ,” Smart Materials and Structures, Vol. 18...and Electrode Configuration on Piezoelectric Energy Harvesting from Cantilevered Beams,” ASME Journal of Vibration and Acoustics, Vol. 131, No. 1, pp

  14. Zero Energy Districts

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

    Polly, Benjamin J

    This presentation shows how NREL is approaching Zero Energy Districts, including key opportunities, design strategies, and master planning concepts. The presentation also covers URBANopt, an advanced analytical platform for district that is being developed by NREL.

  15. Investigating the significance of zero-point motion in small molecular clusters of sulphuric acid and water

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

    Stinson, Jake L.; Kathmann, Shawn M.; Ford, Ian J.

    2014-01-14

    The nucleation of particles from trace gases in the atmosphere is an important source of cloud condensation nuclei (CCN), and these are vital for the formation of clouds in view of the high supersaturations required for homogeneous water droplet nucleation. The methods of quantum chemistry have increasingly been employed to model nucleation due to their high accuracy and efficiency in calculating configurational energies; and nucleation rates can be obtained from the associated free energies of particle formation. However, even in such advanced approaches, it is typically assumed that the nuclei have a classical nature, which is questionable for some systems.more » The importance of zero-point motion (also known as quantum nuclear dynamics) in modelling small clusters of sulphuric acid and water is tested here using the path integral molecular dynamics (PIMD) method at the density functional theory (DFT) level of theory. We observe a small zero-point effect on the the equilibrium structures of certain clusters. One configuration is found to display a bimodal behaviour at 300 K in contrast to the stable ionised state suggested from a zero temperature classical geometry optimisation. The general effect of zero-point motion is to promote the extent of proton transfer with respect to classical behaviour. We thank Prof. Angelos Michaelides and his group in University College London (UCL) for practical advice and helpful discussions. This work benefited from interactions with the Thomas Young Centre through seminar and discussions involving the PIMD method. SMK was supported by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. JLS and IJF were supported by the IMPACT scheme at UCL and by the U.S. Department of Energy, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. We are grateful for use of the UCL Legion High Performance Computing Facility and the

  16. NREL and Army Validate Energy Savings for Net Zero Energy Installations |

    Science.gov Websites

    News | NREL and Army Validate Energy Savings for Net Zero Energy Installations News Release : NREL and Army Validate Energy Savings for Net Zero Energy Installations October 27, 2014 The U.S. Army (Army) has partnered with the Energy Department's National Renewable Energy Laboratory (NREL) to

  17. Electronic zero-point fluctuation forces inside circuit components

    PubMed Central

    Leonhardt, Ulf

    2018-01-01

    One of the most intriguing manifestations of quantum zero-point fluctuations are the van der Waals and Casimir forces, often associated with vacuum fluctuations of the electromagnetic field. We study generalized fluctuation potentials acting on internal degrees of freedom of components in electrical circuits. These electronic Casimir-like potentials are induced by the zero-point current fluctuations of any general conductive circuit. For realistic examples of an electromechanical capacitor and a superconducting qubit, our results reveal the possibility of tunable forces between the capacitor plates, or the level shifts of the qubit, respectively. Our analysis suggests an alternative route toward the exploration of Casimir-like fluctuation potentials, namely, by characterizing and measuring them as a function of parameters of the environment. These tunable potentials may be useful for future nanoelectromechanical and quantum technologies. PMID:29719863

  18. Magnification of signatures of a topological phase transition by quantum zero point motion

    NASA Astrophysics Data System (ADS)

    Lopes, Pedro L. e. S.; Ghaemi, Pouyan

    2015-08-01

    We show that the zero point motion of a vortex in superconducting doped topological insulators leads to significant changes in the electronic spectrum at the topological phase transition in this system. This topological phase transition is tuned by the doping level, and the corresponding effects are manifest in the density of states at energies which are on the order of the vortex fluctuation frequency. Although the electronic energy gap in the spectrum generated by a stationary vortex is but a small fraction of the bulk superconducting gap, the vortex fluctuation frequency may be much larger. As a result, this quantum zero point motion can induce a discontinuous change in the spectral features of the system at the topological vortex phase transition to energies which are well within the resolution of scanning tunneling microscopy. This discontinuous change is exclusive to superconducting systems in which we have a topological phase transition. Moreover, the phenomena studied in this paper present effects of Magnus forces on the vortex spectrum which are not present in the ordinary s -wave superconductors. Finally, we demonstrate explicitly that the vortex in this system is equivalent to a Kitaev chain. This allows for the mapping of the vortex fluctuating scenario in three dimensions into similar one-dimensional situations in which one may search for other novel signatures of topological phase transitions.

  19. Targeting Net Zero Energy for Military Installations (Presentation)

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

    Burman, K.

    2012-05-01

    Targeting Net Zero Energy for Military Installations in Kaneohe Bay, Hawaii. A net zero energy installation (NZEI) is one that produces as much energy from on-site renewable sources as it consumes. NZEI assessment provides a systematic approach to energy projects.

  20. Zero Energy Schools: Designing for the Future: Zero Energy Ready K-12 Schools

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

    Torcellini, Paul A

    Designing, building, and operating zero energy ready K-12 schools provides benefits for districts, students, and teachers. Optimizing energy efficiency is important in any building, but it's particularly important in K-12 schools. Many U.S. school districts struggle for funding, and improving a school building's energy efficiency can free up operational funds that may then be available for educational and other purposes.

  1. Geometric constraints in semiclassical initial value representation calculations in Cartesian coordinates: accurate reduction in zero-point energy.

    PubMed

    Issack, Bilkiss B; Roy, Pierre-Nicholas

    2005-08-22

    An approach for the inclusion of geometric constraints in semiclassical initial value representation calculations is introduced. An important aspect of the approach is that Cartesian coordinates are used throughout. We devised an algorithm for the constrained sampling of initial conditions through the use of multivariate Gaussian distribution based on a projected Hessian. We also propose an approach for the constrained evaluation of the so-called Herman-Kluk prefactor in its exact log-derivative form. Sample calculations are performed for free and constrained rare-gas trimers. The results show that the proposed approach provides an accurate evaluation of the reduction in zero-point energy. Exact basis set calculations are used to assess the accuracy of the semiclassical results. Since Cartesian coordinates are used, the approach is general and applicable to a variety of molecular and atomic systems.

  2. Frequency adjustable MEMS vibration energy harvester

    NASA Astrophysics Data System (ADS)

    Podder, P.; Constantinou, P.; Amann, A.; Roy, S.

    2016-10-01

    Ambient mechanical vibrations offer an attractive solution for powering the wireless sensor nodes of the emerging “Internet-of-Things”. However, the wide-ranging variability of the ambient vibration frequencies pose a significant challenge to the efficient transduction of vibration into usable electrical energy. This work reports the development of a MEMS electromagnetic vibration energy harvester where the resonance frequency of the oscillator can be adjusted or tuned to adapt to the ambient vibrational frequency. Micro-fabricated silicon spring and double layer planar micro-coils along with sintered NdFeB micro-magnets are used to construct the electromagnetic transduction mechanism. Furthermore, another NdFeB magnet is adjustably assembled to induce variable magnetic interaction with the transducing magnet, leading to significant change in the spring stiffness and resonance frequency. Finite element analysis and numerical simulations exhibit substantial frequency tuning range (25% of natural resonance frequency) by appropriate adjustment of the repulsive magnetic interaction between the tuning and transducing magnet pair. This demonstrated method of frequency adjustment or tuning have potential applications in other MEMS vibration energy harvesters and micromechanical oscillators.

  3. Review of magnetostrictive vibration energy harvesters

    NASA Astrophysics Data System (ADS)

    Deng, Zhangxian; Dapino, Marcelo J.

    2017-10-01

    The field of energy harvesting has grown concurrently with the rapid development of portable and wireless electronics in which reliable and long-lasting power sources are required. Electrochemical batteries have a limited lifespan and require periodic recharging. In contrast, vibration energy harvesters can supply uninterrupted power by scavenging useful electrical energy from ambient structural vibrations. This article reviews the current state of vibration energy harvesters based on magnetostrictive materials, especially Terfenol-D and Galfenol. Existing magnetostrictive harvester designs are compared in terms of various performance metrics. Advanced techniques that can reduce device size and improve performance are presented. Models for magnetostrictive devices are summarized to guide future harvester designs.

  4. Surprising performance for vibrational frequencies of the distinguishable clusters with singles and doubles (DCSD) and MP2.5 approximations

    NASA Astrophysics Data System (ADS)

    Kesharwani, Manoj K.; Sylvetsky, Nitai; Martin, Jan M. L.

    2017-11-01

    We show that the DCSD (distinguishable clusters with all singles and doubles) correlation method permits the calculation of vibrational spectra at near-CCSD(T) quality but at no more than CCSD cost, and with comparatively inexpensive analytical gradients. For systems dominated by a single reference configuration, even MP2.5 is a viable alternative, at MP3 cost. MP2.5 performance for vibrational frequencies is comparable to double hybrids such as DSD-PBEP86-D3BJ, but without resorting to empirical parameters. DCSD is also quite suitable for computing zero-point vibrational energies in computational thermochemistry.

  5. Vibration-translation energy transfer in vibrationally excited diatomic molecules. Ph.D. Thesis - York Univ., Toronto

    NASA Technical Reports Server (NTRS)

    Mckenzie, R. L.

    1976-01-01

    A semiclassical collision model is applied to the study of energy transfer rates between a vibrationally excited diatomic molecule and a structureless atom. The molecule is modeled as an anharmonic oscillator with a multitude of dynamically coupled vibrational states. Three main aspects in the prediction of vibrational energy transfer rates are considered. The applicability of the semiclassical model to an anharmonic oscillator is first evaluated for collinear encounters. Second, the collinear semiclassical model is applied to obtain numerical predictions of the vibrational energy transfer rate dependence on the initial vibrational state quantum number. Thermally averaged vibration-translation rate coefficients are predicted and compared with CO-He experimental values for both ground and excited initial states. The numerical model is also used as a basis for evaluating several less complete but analytic models. Third, the role of rational motion in the dynamics of vibrational energy transfer is examined. A three-dimensional semiclassical collision model is constructed with coupled rotational motion included. Energy transfer within the molecule is shown to be dominated by vibration-rotation transitions with small changes in angular momentum. The rates of vibrational energy transfer in molecules with rational frequencies that are very small in comparison to their vibrational frequency are shown to be adequately treated by the preceding collinear models.

  6. Zero-Point Energy Constraint for Unimolecular Dissociation Reactions. Giving Trajectories Multiple Chances To Dissociate Correctly.

    PubMed

    Paul, Amit K; Hase, William L

    2016-01-28

    A zero-point energy (ZPE) constraint model is proposed for classical trajectory simulations of unimolecular decomposition and applied to CH4* → H + CH3 decomposition. With this model trajectories are not allowed to dissociate unless they have ZPE in the CH3 product. If not, they are returned to the CH4* region of phase space and, if necessary, given additional opportunities to dissociate with ZPE. The lifetime for dissociation of an individual trajectory is the time it takes to dissociate with ZPE in CH3, including multiple possible returns to CH4*. With this ZPE constraint the dissociation of CH4* is exponential in time as expected for intrinsic RRKM dynamics and the resulting rate constant is in good agreement with the harmonic quantum value of RRKM theory. In contrast, a model that discards trajectories without ZPE in the reaction products gives a CH4* → H + CH3 rate constant that agrees with the classical and not quantum RRKM value. The rate constant for the purely classical simulation indicates that anharmonicity may be important and the rate constant from the ZPE constrained classical trajectory simulation may not represent the complete anharmonicity of the RRKM quantum dynamics. The ZPE constraint model proposed here is compared with previous models for restricting ZPE flow in intramolecular dynamics, and connecting product and reactant/product quantum energy levels in chemical dynamics simulations.

  7. Comment on ‘The paradoxical zero reflection at zero energy’

    NASA Astrophysics Data System (ADS)

    van Dijk, W.; Nogami, Y.

    2017-05-01

    We point out that the anomalous threshold effect in one dimension occurs when the reflection probability at zero energy R(0) has some other value than unity, rather than R(0)=0 or R(0)\\ll 1 as implied by Ahmed et al in their paper entitled ‘The paradoxical zero reflection at zero energy’ (2017 Eur. J. Phys. 38 025401).

  8. Density functional theory calculations of the lowest energy quintet and triplet states of model hemes: role of functional, basis set, and zero-point energy corrections.

    PubMed

    Khvostichenko, Daria; Choi, Andrew; Boulatov, Roman

    2008-04-24

    We investigated the effect of several computational variables, including the choice of the basis set, application of symmetry constraints, and zero-point energy (ZPE) corrections, on the structural parameters and predicted ground electronic state of model 5-coordinate hemes (iron(II) porphines axially coordinated by a single imidazole or 2-methylimidazole). We studied the performance of B3LYP and B3PW91 with eight Pople-style basis sets (up to 6-311+G*) and B97-1, OLYP, and TPSS functionals with 6-31G and 6-31G* basis sets. Only hybrid functionals B3LYP, B3PW91, and B97-1 reproduced the quintet ground state of the model hemes. With a given functional, the choice of the basis set caused up to 2.7 kcal/mol variation of the quintet-triplet electronic energy gap (DeltaEel), in several cases, resulting in the inversion of the sign of DeltaEel. Single-point energy calculations with triple-zeta basis sets of the Pople (up to 6-311G++(2d,2p)), Ahlrichs (TZVP and TZVPP), and Dunning (cc-pVTZ) families showed the same trend. The zero-point energy of the quintet state was approximately 1 kcal/mol lower than that of the triplet, and accounting for ZPE corrections was crucial for establishing the ground state if the electronic energy of the triplet state was approximately 1 kcal/mol less than that of the quintet. Within a given model chemistry, effects of symmetry constraints and of a "tense" structure of the iron porphine fragment coordinated to 2-methylimidazole on DeltaEel were limited to 0.3 kcal/mol. For both model hemes the best agreement with crystallographic structural data was achieved with small 6-31G and 6-31G* basis sets. Deviation of the computed frequency of the Fe-Im stretching mode from the experimental value with the basis set decreased in the order: nonaugmented basis sets, basis sets with polarization functions, and basis sets with polarization and diffuse functions. Contraction of Pople-style basis sets (double-zeta or triple-zeta) affected the results

  9. Splitting of the zero-energy Landau level and universal dissipative conductivity at critical points in disordered graphene.

    PubMed

    Ortmann, Frank; Roche, Stephan

    2013-02-22

    We report on robust features of the longitudinal conductivity (σ(xx)) of the graphene zero-energy Landau level in the presence of disorder and varying magnetic fields. By mixing an Anderson disorder potential with a low density of sublattice impurities, the transition from metallic to insulating states is theoretically explored as a function of Landau-level splitting, using highly efficient real-space methods to compute the Kubo conductivities (both σ(xx) and Hall σ(xy)). As long as valley degeneracy is maintained, the obtained critical conductivity σ(xx) =/~ 1.4e(2)/h is robust upon an increase in disorder (by almost 1 order of magnitude) and magnetic fields ranging from about 2 to 200 T. When the sublattice symmetry is broken, σ(xx) eventually vanishes at the Dirac point owing to localization effects, whereas the critical conductivities of pseudospin-split states (dictating the width of a σ(xy) = 0 plateau) change to σ(xx) =/~ e(2)/h, regardless of the splitting strength, superimposed disorder, or magnetic strength. These findings point towards the nondissipative nature of the quantum Hall effect in disordered graphene in the presence of Landau level splitting.

  10. High-energy zero-norm states and symmetries of string theory.

    PubMed

    Chan, Chuan-Tsung; Ho, Pei-Ming; Lee, Jen-Chi; Teraguchi, Shunsuke; Yang, Yi

    2006-05-05

    High-energy limit of zero-norm states in the old covariant first quantized spectrum of the 26D open bosonic string, together with the assumption of a smooth behavior of string theory in this limit, are used to derive infinitely many linear relations among the leading high-energy, fixed-angle behavior of four-point functions of different string states. As a result, ratios among all high-energy scattering amplitudes of four arbitrary string states can be calculated algebraically and the leading order amplitudes can be expressed in terms of that of four tachyons as conjectured by Gross in 1988. A dual calculation can also be performed and equivalent results are obtained by taking the high-energy limit of Virasoro constraints. Finally, we compute all high-energy scattering amplitudes of three tachyons and one massive state at the leading order by saddle-point approximation to verify our results.

  11. Energy transfer of highly vibrationally excited phenanthrene and diphenylacetylene.

    PubMed

    Hsu, Hsu Chen; Tsai, Ming-Tsang; Dyakov, Yuri; Ni, Chi-Kung

    2011-05-14

    The energy transfer between Kr atoms and highly vibrationally excited, rotationally cold phenanthrene and diphenylacetylene in the triplet state was investigated using crossed-beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques. Compared to the energy transfer between naphthalene and Kr, energy transfer between phenanthrene and Kr shows a larger cross-section for vibrational to translational (V → T) energy transfer, a smaller cross-section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation. These differences are further enlarged in the comparison between naphthalene and diphenylacetylene. In addition, less complex formation and significant increases in the large V → T energy transfer probabilities, termed supercollisions in diphenylacetylene and Kr collisions were observed. The differences in the energy transfer between these highly vibrationally excited molecules are attributed to the low-frequency vibrational modes, especially those vibrations with rotation-like wide-angle motions.

  12. The Renner-Teller effect in HCCCl(+)(X̃(2)Π) studied by zero-kinetic energy photoelectron spectroscopy and ab initio calculations.

    PubMed

    Sun, Wei; Dai, Zuyang; Wang, Jia; Mo, Yuxiang

    2015-05-21

    The spin-vibronic energy levels of the chloroacetylene cation up to 4000 cm(-1) above the ground state have been measured using the one-photon zero-kinetic energy photoelectron spectroscopic method. The spin-vibronic energy levels have also been calculated using a diabatic model, in which the potential energy surfaces are expressed by expansions of internal coordinates, and the Hamiltonian matrix equation is solved using a variational method with harmonic basis functions. The calculated spin-vibronic energy levels are in good agreement with the experimental data. The Renner-Teller (RT) parameters describing the vibronic coupling for the H-C≡C bending mode (ε4), Cl-C≡C bending mode (ε5), the cross-mode vibronic coupling (ε45) of the two bending vibrations, and their vibrational frequencies (ω4 and ω5) have also been determined using an effective Hamiltonian matrix treatment. In comparison with the spin-orbit interaction, the RT effect in the H-C≡C bending (ε4) mode is strong, while the RT effect in the Cl-C≡C bending mode is weak. There is a strong cross-mode vibronic coupling of the two bending vibrations, which may be due to a vibronic resonance between the two bending vibrations. The spin-orbit energy splitting of the ground state has been determined for the first time and is found to be 209 ± 2 cm(-1).

  13. A Gaussian Wave Packet Propagation Approach to Vibrationally Resolved Optical Spectra at Non-Zero Temperatures.

    PubMed

    Reddy, Ch Sridhar; Prasad, M Durga

    2016-04-28

    An effective time dependent approach based on a method that is similar to the Gaussian wave packet propagation (GWP) technique of Heller is developed for the computation of vibrationally resolved electronic spectra at finite temperatures in the harmonic, Franck-Condon/Hertzberg-Teller approximations. Since the vibrational thermal density matrix of the ground electronic surface and the time evolution operator on that surface commute, it is possible to write the spectrum generating correlation function as a trace of the time evolved doorway state. In the stated approximations, the doorway state is a superposition of the harmonic oscillator zero and one quantum eigenfunctions and thus can be propagated by the GWP. The algorithm has an O(N(3)) dependence on the number of vibrational modes. An application to pyrene absorption spectrum at two temperatures is presented as a proof of the concept.

  14. Energy of the quasi-free electron in supercritical krypton near the critical point.

    PubMed

    Li, Luxi; Evans, C M; Findley, G L

    2005-12-01

    Field ionization measurements of high-n CH(3)I and C(2)H(5)I Rydberg states doped into krypton are presented as a function of krypton number density along the critical isotherm. These data exhibit a decrease in the krypton-induced shift of the dopant ionization energy near the critical point. This change in shift is modeled to within +/-0.2% of experiment using a theory that accounts for the polarization of krypton by the dopant ion, the polarization of krypton by the quasi-free electron that arises from field ionization of the dopant, and the zero point kinetic energy of the free electron. The overall decrease in the shift of the dopant ionization energy near the critical point of krypton, which is a factor of 2 larger than that observed in argon, is dominated by the increase in the zero point kinetic energy of the quasi-free electron.

  15. Contrast Invariant Interest Point Detection by Zero-Norm LoG Filter.

    PubMed

    Zhenwei Miao; Xudong Jiang; Kim-Hui Yap

    2016-01-01

    The Laplacian of Gaussian (LoG) filter is widely used in interest point detection. However, low-contrast image structures, though stable and significant, are often submerged by the high-contrast ones in the response image of the LoG filter, and hence are difficult to be detected. To solve this problem, we derive a generalized LoG filter, and propose a zero-norm LoG filter. The response of the zero-norm LoG filter is proportional to the weighted number of bright/dark pixels in a local region, which makes this filter be invariant to the image contrast. Based on the zero-norm LoG filter, we develop an interest point detector to extract local structures from images. Compared with the contrast dependent detectors, such as the popular scale invariant feature transform detector, the proposed detector is robust to illumination changes and abrupt variations of images. Experiments on benchmark databases demonstrate the superior performance of the proposed zero-norm LoG detector in terms of the repeatability and matching score of the detected points as well as the image recognition rate under different conditions.

  16. Energy performance of net-zero and near net-zero energy homes in New England

    NASA Astrophysics Data System (ADS)

    Thomas, Walter D.

    Net-Zero Energy Homes (NZEHs) are homes that consume no more energy than they produce on site during the course of a year. They are well insulated and sealed, use energy efficient appliances, lighting, and mechanical equipment, are designed to maximize the benefits from day lighting, and most often use a combination of solar hot water, passive solar and photovoltaic (PV) panels to produce their on-site energy. To date, NZEHs make up a miniscule percentage of homes in the United States, and of those, few have had their actual performance measured and analyzed once built and occupied. This research focused on 19 NZEHs and near net-zero energy homes (NNZEHs) built in New England. This set of homes had varying designs, numbers of occupants, and installed technologies for energy production, space heating and cooling, and domestic hot water systems. The author worked with participating homeowners to collect construction and systems specifications, occupancy information, and twelve months of energy consumption, production and cost measurements, in order to determine whether the homes reached their respective energy performance design goals. The author found that six out of ten NZEHs achieved net-zero energy or better, while all nine of the NNZEHs achieved an energy density (kWh/ft 2/person) at least half as low as the control house, also built in New England. The median construction cost for the 19 homes was 155/ft 2 vs. 110/ft2 for the US average, their average monthly energy cost was 84% below the average for homes in New England, and their estimated CO2 emissions averaged 90% below estimated CO2 emissions from the control house. Measured energy consumption averaged 14% below predictions for the NZEHs and 38% above predictions for the NNZEHs, while generated energy was within +/- 10% of predicted for 17 out of 18 on-site PV systems. Based on these results, the author concludes that these types of homes can meet or exceed their designed energy performance (depending on

  17. A new approach to detecting gravitational waves via the coupling of gravity to the zero-point energy of the phonon modes of a superconductor

    NASA Astrophysics Data System (ADS)

    Inan, Nader A.

    The response of a superconductor to a gravitational wave is shown to obey a London-like constituent equation. The Cooper pairs are described by the Ginzburg-Landau free energy density embedded in curved spacetime. The lattice ions are modeled by quantum harmonic oscillators characterized by quasi-energy eigenvalues. This formulation is shown to predict a dynamical Casimir effect since the zero-point energy of the ionic lattice phonons is modulated by the gravitational wave. It is also shown that the response to a gravitational wave is far less for the Cooper pair density than for the ionic lattice. This predicts a “charge separation effect” which can be used to detect the passage of a gravitational wave.

  18. Technical Feasibility Study for Zero Energy K-12 Schools

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

    Pless, Shanti D.; Torcellini, Paul A.; Bonnema, Eric

    A simulation-based technical feasibility study was completed to show the types of technologies required to achieve ZEB status with this building type. These technologies are prioritized across the building's subsystem such that design teams can readily integrate the ideas. Energy use intensity (EUI) targets were established for U.S. climate zones such that K-12 schools can be zero-ready or can procure solar panels or other renewable energy production sources to meet the zero energy building definition. Results showed that it is possible for K-12 schools to achieve zero energy when the EUI is between 20 and 26 kBtu/ft2/yr. Temperate climates requiredmore » a smaller percentage of solar panel coverage than very hot or very cold climates. The paper provides a foundation for technically achieving zero energy schools with a vision of transforming the school construction market to mainstream zero energy buildings within typical construction budgets.« less

  19. Detailed study of the water trimer potential energy surface

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

    Fowler, J.E.; Schaefer, H.F. III

    The potential energy surface of the water trimer has been studied through the use of ab initio quantum mechanical methods. Five stationary points were located, including one minimum and two transition states. All geometries were optimized at levels up to the double-[Zeta] plus polarization plus diffuse (DZP + diff) single and double excitation coupled cluster (CCSD) level of theory. CCSD single energy points were obtained for the minimum, two transition states, and the water monomer using the triple-[Zeta] plus double polarization plus diffuse (TZ2P + diff) basis at the geometries predicted by the DZP + diff CCSD method. Reported aremore » the following: geometrical parameters, total and relative energies, harmonic vibrational frequencies and infrared intensities for the minimum, and zero point vibrational energies for the minimum, two transition states, and three separated water molecules. 27 refs., 5 figs., 10 tabs.« less

  20. Intramolecular Vibrational Energy Redistribution (ivr) in Selected S_{1} Levels above 1000 cm^{-1} in Para-Fluorotoluene

    NASA Astrophysics Data System (ADS)

    Whalley, Laura E.; Gardner, Adrian M.; Tuttle, William Duncan; Davies, Julia A.; Reid, Katharine L.; Wright, Timothy G.

    2017-06-01

    With increasing vibrational wavenumber, the density of states of a molecule is expected to rise dramatically, especially so when low wavenumber torsions (internal rotations) are present, as in the case of para-fluorotoluene (pFT). This in turn is expected to lead to more opportunities for coupling between vibrational modes, which is the driving force for intramolecular vibrational energy redistribution (IVR). Previous studies at higher energies have focussed on the two close lying vibrational levels at 1200 cm^{-1} in the S_{1} electronic state of pFT which were assigned to two zero-order bright states (ZOBSs), whose characters predominantly involve C-CH_{3} and C-F stretching modes. A surprising result of these studies was that the photoelectron spectra showed evidence that IVR is more extensive following excitation of the C-F mode than it is following excitation of the C-CH_{3} mode, despite these levels being separated by only 35 cm^{-1}. This observation provides evidence that the IVR dynamics are mode-specific, which in turn may be a consequence of the IVR route being dependent on couplings to nearby states that are only available to the C-F mode. In this work, in order to further investigate this behaviour, we have employed resonance-enhanced multiphoton ionisation (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy to probe S_{1} levels above 1000 cm^{-1} in pFT. Such ZEKE spectra have been recorded via a number of S_{1} intermediate levels allowing the character and coupling between vibrations to be unravelled; the consequence of this coupling will be discussed with a view to understanding any IVR dynamics seen. C. J. Hammond, V. L. Ayles, D. E. Bergeron, K. L. Reid and T. G. Wright, J. Chem. Phys., 125, 124308 (2006) J. A. Davies, A. M. Green, A. M. Gardner, C. D. Withers, T. G. Wright and K. L. Reid, Phys. Chem. Chem. Phys., 16, 430 (2014)

  1. Sensing Atomic Motion from the Zero Point to Room Temperature with Ultrafast Atom Interferometry.

    PubMed

    Johnson, K G; Neyenhuis, B; Mizrahi, J; Wong-Campos, J D; Monroe, C

    2015-11-20

    We sense the motion of a trapped atomic ion using a sequence of state-dependent ultrafast momentum kicks. We use this atom interferometer to characterize a nearly pure quantum state with n=1 phonon and accurately measure thermal states ranging from near the zero-point energy to n[over ¯]~10^{4}, with the possibility of extending at least 100 times higher in energy. The complete energy range of this method spans from the ground state to far outside of the Lamb-Dicke regime, where atomic motion is greater than the optical wavelength. Apart from thermometry, these interferometric techniques are useful for characterizing ultrafast entangling gates between multiple trapped ions.

  2. High Energy Vibration for Gas Piping

    NASA Astrophysics Data System (ADS)

    Lee, Gary Y. H.; Chan, K. B.; Lee, Aylwin Y. S.; Jia, ShengXiang

    2017-07-01

    In September 2016, a gas compressor in offshore Sarawak has its rotor changed out. Prior to this change-out, pipe vibration study was carried-out by the project team to evaluate any potential high energy pipe vibration problems at the compressor’s existing relief valve downstream pipes due to process condition changes after rotor change out. This paper covers high frequency acoustic excitation (HFAE) vibration also known as acoustic induced vibration (AIV) study and discusses detailed methodologies as a companion to the Energy Institute Guidelines for the avoidance of vibration induced fatigue failure, which is a common industry practice to assess and mitigate for AIV induced fatigue failure. Such detailed theoretical studies can help to minimize or totally avoid physical pipe modification, leading to reduce offshore plant shutdown days to plant shutdowns only being required to accommodate gas compressor upgrades, reducing cost without compromising process safety.

  3. Nanoscale piezoelectric vibration energy harvester design

    NASA Astrophysics Data System (ADS)

    Foruzande, Hamid Reza; Hajnayeb, Ali; Yaghootian, Amin

    2017-09-01

    Development of new nanoscale devices has increased the demand for new types of small-scale energy resources such as ambient vibrations energy harvesters. Among the vibration energy harvesters, piezoelectric energy harvesters (PEHs) can be easily miniaturized and fabricated in micro and nano scales. This change in the dimensions of a PEH leads to a change in its governing equations of motion, and consequently, the predicted harvested energy comparing to a macroscale PEH. In this research, effects of small scale dimensions on the nonlinear vibration and harvested voltage of a nanoscale PEH is studied. The PEH is modeled as a cantilever piezoelectric bimorph nanobeam with a tip mass, using the Euler-Bernoulli beam theory in conjunction with Hamilton's principle. A harmonic base excitation is applied as a model of the ambient vibrations. The nonlocal elasticity theory is used to consider the size effects in the developed model. The derived equations of motion are discretized using the assumed-modes method and solved using the method of multiple scales. Sensitivity analysis for the effect of different parameters of the system in addition to size effects is conducted. The results show the significance of nonlocal elasticity theory in the prediction of system dynamic nonlinear behavior. It is also observed that neglecting the size effects results in lower estimates of the PEH vibration amplitudes. The results pave the way for designing new nanoscale sensors in addition to PEHs.

  4. Energy balance framework for Net Zero Energy buildings

    EPA Science Inventory

    Approaching a Net Zero Energy (NZE) building goal based on current definitions is flawed for two principal reasons - they only deal with energy quantities required for operations, and they do not establish a threshold, which ensures that buildings are optimized for reduced consum...

  5. Generalized energy detector for weak random signals via vibrational resonance

    NASA Astrophysics Data System (ADS)

    Ren, Yuhao; Pan, Yan; Duan, Fabing

    2018-03-01

    In this paper, the generalized energy (GE) detector is investigated for detecting weak random signals via vibrational resonance (VR). By artificially injecting the high-frequency sinusoidal interferences into an array of GE statistics formed for the detector, we show that the normalized asymptotic efficacy can be maximized when the interference intensity takes an appropriate non-zero value. It is demonstrated that the normalized asymptotic efficacy of the dead-zone-limiter detector, aided by the VR mechanism, outperforms that of the GE detector without the help of high-frequency interferences. Moreover, the maximum normalized asymptotic efficacy of dead-zone-limiter detectors can approach a quarter of the second-order Fisher information for a wide range of non-Gaussian noise types.

  6. Trajectory dynamics study of the Ar + CH4 dissociation reaction at high temperatures: the importance of zero-point-energy effects.

    PubMed

    Marques, J M C; Martínez-Núñez, E; Fernandez-Ramos, A; Vazquez, S A

    2005-06-23

    Large-scale classical trajectory calculations have been performed to study the reaction Ar + CH4--> CH3 +H + Ar in the temperature range 2500 < or = T/K < or = 4500. The potential energy surface used for ArCH4 is the sum of the nonbonding pairwise potentials of Hase and collaborators (J. Chem. Phys. 2001, 114, 535) that models the intermolecular interaction and the CH4 intramolecular potential of Duchovic et al. (J. Phys. Chem. 1984, 88, 1339), which has been modified to account for the H-H repulsion at small bending angles. The thermal rate coefficient has been calculated, and the zero-point energy (ZPE) of the CH3 product molecule has been taken into account in the analysis of the results; also, two approaches have been applied for discarding predissociative trajectories. In both cases, good agreement is observed between the experimental and trajectory results after imposing the ZPE of CH3. The energy-transfer parameters have also been obtained from trajectory calculations and compared with available values estimated from experiment using the master equation formalism; in general, the agreement is good.

  7. Data of piezoelectric vibration energy harvesting of a bridge undergoing vibration testing and train passage.

    PubMed

    Cahill, Paul; Hazra, Budhaditya; Karoumi, Raid; Mathewson, Alan; Pakrashi, Vikram

    2018-04-01

    The data presented in this article is in relation to the research article "Vibration energy harvesting based monitoring of an operational bridge undergoing forced vibration and train passage" Cahill et al. (2018) [1]. The article provides data on the full-scale bridge testing using piezoelectric vibration energy harvesters on Pershagen Bridge, Sweden. The bridge is actively excited via a swept sinusoidal input. During the testing, the bridge remains operational and train passages continue. The test recordings include the voltage responses obtained from the vibration energy harvesters during these tests and train passages. The original dataset is made available to encourage the use of energy harvesting for Structural Health Monitoring.

  8. A hybrid indoor ambient light and vibration energy harvester for wireless sensor nodes.

    PubMed

    Yu, Hua; Yue, Qiuqin; Zhou, Jielin; Wang, Wei

    2014-05-19

    To take advantage of applications where both light and vibration energy are available, a hybrid indoor ambient light and vibration energy harvesting scheme is proposed in this paper. This scheme uses only one power conditioning circuit to condition the combined output power harvested from both energy sources so as to reduce the power dissipation. In order to more accurately predict the instantaneous power harvested from the solar panel, an improved five-parameter model for small-scale solar panel applying in low light illumination is presented. The output voltage is increased by using the MEMS piezoelectric cantilever arrays architecture. It overcomes the disadvantage of traditional MEMS vibration energy harvester with low voltage output. The implementation of the maximum power point tracking (MPPT) for indoor ambient light is implemented using analog discrete components, which improves the whole harvester efficiency significantly compared to the digital signal processor. The output power of the vibration energy harvester is improved by using the impedance matching technique. An efficient mechanism of energy accumulation and bleed-off is also discussed. Experiment results obtained from an amorphous-silicon (a-Si) solar panel of 4.8 × 2.0 cm2 and a fabricated piezoelectric MEMS generator of 11 × 12.4 mm2 show that the hybrid energy harvester achieves a maximum efficiency around 76.7%.

  9. Zero Energy Schools: Architects Take the Lead

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

    Torcellini, Paul A

    Zero energy schools are possible and practical, and architects are leading the way. Imagine a school so inviting that students want to come to school. Now imagine this school housed in a beautiful, light-filled building that produces more energy on an annual basis than it uses. Finally, imagine that the district built this school on the same budget as a conventional school, using typical materials, equipment, and tradespeople. Sound too good to be true Discovery Elementary School in Arlington, Virginia, is living proof that zero energy (ZE) schools are feasible, affordable, and sensible.

  10. UVIS Photometric Zero Points

    NASA Astrophysics Data System (ADS)

    Kalirai, Jason

    2009-07-01

    This proposal obtains the photometric zero points in 53 of the 62 UVIS/WFC3 filters: the 18 broad-band filters, 8 medium-band filters, 16 narrow-band filters, and 11 of the 20 quad filters {those being used in cycle 17}. The observations will be primary obtained by observing the hot DA white dwarf standards GD153 and G191-B2B. A redder secondary standard, P330E, will be observed in a subset of the filters to provide color corrections. Repeat observations in 16 of the most widely used cycle 17 filters will be obtained once per month for the first three months, and then once every second month for the duration of cycle 17, alternating and depending on target availability. These observations will enable monitoring of the stability of the photometric system. Photometric transformation equations will be calculated by comparing the photometry of stars in two globular clusters, 47 Tuc and NGC 2419, to previous measurements with other telescopes/instruments.

  11. Chiral zero energy modes in two-dimensional disordered Dirac semimetals

    NASA Astrophysics Data System (ADS)

    Liu, Lei; Yu, Yan; Wu, Hai-Bin; Zhang, Yan-Yang; Liu, Jian-Jun; Li, Shu-Shen

    2018-04-01

    The vacancy-induced chiral zero energy modes (CZEMs) of chiral-unitary-class (AIII) and chiral-symplectic-class (CII) two-dimensional (2 D ) disordered Dirac semimetals realized on a square bipartite lattice are investigated numerically by using the Kubo-Greenwood formula with the kernel polynomial method. The results show that, for both systems, the CZEMs exhibit the critical delocalization. The CZEM conductivity remains a robust constant (i.e., σ CZEM≈1.05 e2/h ), which is insensitive to the sample sizes, the vacancy concentrations, and the numbers of moments of Chebyshev polynomials, i.e., the dephasing strength. For both kinds of chiral systems, the CZEM conductivities are almost identical. However, they are not equal to that of graphene (i.e., 4 e2/π h ), which belongs to the chiral orthogonal class (BDI) semimetal on a 2 D hexagonal bipartite lattice. In addition, for the case that the vacancy concentrations are different in the two sublattices, the CZEM conductivity vanishes, and thus both systems exhibit localization at the Dirac point. Moreover, a band gap and a mobility gap open around zero energy. The widths of the energy gaps and mobility gaps are increasing with larger vacancy concentration difference. The width of the mobility gap is greater than that of the band gap, and a δ -function-like peak of density of states emerges at the Dirac point within the band gap, implying the existence of numerous localized states.

  12. On-the-Fly ab Initio Semiclassical Calculation of Glycine Vibrational Spectrum

    PubMed Central

    2017-01-01

    We present an on-the-fly ab initio semiclassical study of vibrational energy levels of glycine, calculated by Fourier transform of the wavepacket correlation function. It is based on a multiple coherent states approach integrated with monodromy matrix regularization for chaotic dynamics. All four lowest-energy glycine conformers are investigated by means of single-trajectory semiclassical spectra obtained upon classical evolution of on-the-fly trajectories with harmonic zero-point energy. For the most stable conformer I, direct dynamics trajectories are also run for each vibrational mode with energy equal to the first harmonic excitation. An analysis of trajectories evolved up to 50 000 atomic time units demonstrates that, in this time span, conformers II and III can be considered as isolated species, while conformers I and IV show a pretty facile interconversion. Therefore, previous perturbative studies based on the assumption of isolated conformers are often reliable but might be not completely appropriate in the case of conformer IV and conformer I for which interconversion occurs promptly. PMID:28489368

  13. Potential energy surface and vibrational band origins of the triatomic lithium cation

    NASA Astrophysics Data System (ADS)

    Searles, Debra J.; Dunne, Simon J.; von Nagy-Felsobuki, Ellak I.

    The 104 point CISD Li +3 potential energy surface and its analytical representation is reported. The calculations predict the minimum energy geometry to be an equilateral triangle of side RLiLi = 3.0 Å and of energy - 22.20506 E h. A fifth-order Morse—Dunham type analytical force field is used in the Carney—Porter normal co-ordinate vibrational Hamiltonian, the corresponding eigenvalue problem being solved variationally using a 560 configurational finite-element basis set. The predicted assignment of the vibrational band origins is in accord with that reported for H +3. Moreover, for 6Li +3 and 7Li +3 the lowest i.r. accessible band origin is the overlineν0,1,±1 predicted to be at 243.6 and 226.0 cm -1 respectively.

  14. Heavy Atom Vibrational Modes and Low-Energy Vibrational Autodetachment in Nitromethane Anions

    NASA Astrophysics Data System (ADS)

    Thompson, Michael C.; Baraban, Joshua H.; Stanton, John F.; Weber, J. Mathias

    2015-06-01

    We use Ar predissociation and vibrational autodetachment below 2100 wn to obtain vibrational spectra of the low-energy modes of nitromethane anion. We interpret the spectra using anharmonic calculations, which reveal strong mode coupling and Fermi resonances. Not surprisingly, the number of evaporated Ar atoms varies with photon energy, and we follow the propensity of evaporating two versus one Ar atoms as photon energy increases. The photodetachment spectrum is discussed in the context of threshold effects and the importance of hot bands.

  15. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

    NASA Astrophysics Data System (ADS)

    Han, Huixian; Li, Anyang; Guo, Hua

    2014-12-01

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S0) electronic state has been constructed by fitting ˜37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm-1. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies up to 12 700 cm-1 above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.

  16. Symmetry breaking in the zero-energy Landau level in bilayer graphene.

    PubMed

    Zhao, Y; Cadden-Zimansky, P; Jiang, Z; Kim, P

    2010-02-12

    The quantum Hall effect near the charge neutrality point in bilayer graphene is investigated in high magnetic fields of up to 35 T using electronic transport measurements. In the high-field regime, the eightfold degeneracy in the zero-energy Landau level is completely lifted, exhibiting new quantum Hall states corresponding to filling factors nu=0, 1, 2, and 3. Measurements of the activation energy gaps for the nu=2 and 3 filling factors in tilted magnetic fields exhibit no appreciable dependence on the in-plane magnetic field, suggesting that these Landau level splittings are independent of spin. In addition, measurements taken at the nu=0 charge neutral point show that, similar to single layer graphene, the bilayer becomes insulating at high fields.

  17. Technical Feasibility Study for Zero Energy K-12 Schools

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

    Bonnema, Eric; Goldwasser, David; Torcellini, Paul

    This technical feasibility study provides documentation and research results supporting a possible set of strategies to achieve source zero energy K-12 school buildings as defined by the U.S. Department of Energy (DOE) zero energy building (ZEB) definition (DOE 2015a). Under this definition, a ZEB is an energy-efficient building in which, on a source energy basis, the actual annual delivered energy is less than or equal to the on-site renewable exported energy.

  18. Zero Energy Schools--Beyond Platinum

    ERIC Educational Resources Information Center

    Hutton, Paul C.

    2011-01-01

    One of the fastest growing trends in school design is Net Zero Energy Schools. There are now at least a dozen or more schools completed or in construction that have achieved, or have committed to, this incredible level of energy efficiency. In this article, the author examines this trend and take a brief look at some of the exemplary projects that…

  19. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: application to SSSH.

    PubMed

    Kolmann, Stephen J; Jordan, Meredith J T

    2010-02-07

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol(-1) at the CCSD(T)/6-31G* level of theory, has a 4 kJ mol(-1) dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol(-1) lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol(-1) lower in energy at the CCSD(T)/6-31G* level of theory. Ideally, for sub-kJ mol(-1) thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  20. Method and basis set dependence of anharmonic ground state nuclear wave functions and zero-point energies: Application to SSSH

    NASA Astrophysics Data System (ADS)

    Kolmann, Stephen J.; Jordan, Meredith J. T.

    2010-02-01

    One of the largest remaining errors in thermochemical calculations is the determination of the zero-point energy (ZPE). The fully coupled, anharmonic ZPE and ground state nuclear wave function of the SSSH radical are calculated using quantum diffusion Monte Carlo on interpolated potential energy surfaces (PESs) constructed using a variety of method and basis set combinations. The ZPE of SSSH, which is approximately 29 kJ mol-1 at the CCSD(T)/6-31G∗ level of theory, has a 4 kJ mol-1 dependence on the treatment of electron correlation. The anharmonic ZPEs are consistently 0.3 kJ mol-1 lower in energy than the harmonic ZPEs calculated at the Hartree-Fock and MP2 levels of theory, and 0.7 kJ mol-1 lower in energy at the CCSD(T)/6-31G∗ level of theory. Ideally, for sub-kJ mol-1 thermochemical accuracy, ZPEs should be calculated using correlated methods with as big a basis set as practicable. The ground state nuclear wave function of SSSH also has significant method and basis set dependence. The analysis of the nuclear wave function indicates that SSSH is localized to a single symmetry equivalent global minimum, despite having sufficient ZPE to be delocalized over both minima. As part of this work, modifications to the interpolated PES construction scheme of Collins and co-workers are presented.

  1. Communication: THz absorption spectrum of the CO2-H2O complex: observation and assignment of intermolecular van der Waals vibrations.

    PubMed

    Andersen, J; Heimdal, J; Mahler, D W; Nelander, B; Larsen, R Wugt

    2014-03-07

    Terahertz absorption spectra have been recorded for the weakly bound CO2-H2O complex embedded in cryogenic neon matrices at 2.8 K. The three high-frequency van der Waals vibrational transitions associated with out-of-plane wagging, in-plane rocking, and torsional motion of the isotopic H2O subunit have been assigned and provide crucial observables for benchmark theoretical descriptions of this systems' flat intermolecular potential energy surface. A (semi)-empirical value for the zero-point energy of 273 ± 15 cm(-1) from the class of intermolecular van der Waals vibrations is proposed and the combination with high-level quantum chemical calculations provides a value of 726 ± 15 cm(-1) for the dissociation energy D0.

  2. Screw compressor analysis from a vibration point-of-view

    NASA Astrophysics Data System (ADS)

    Hübel, D.; Žitek, P.

    2017-09-01

    Vibrations are a very typical feature of all compressors and are given great attention in the industry. The reason for this interest is primarily the negative influence that it can have on both the operating staff and the entire machine's service life. The purpose of this work is to describe the methodology of screw compressor analysis from a vibration point-of-view. This analysis is an essential part of the design of vibro-diagnostics of screw compressors with regard to their service life.

  3. Broadband piezoelectric vibration energy harvesting using a nonlinear energy sink

    NASA Astrophysics Data System (ADS)

    Xiong, Liuyang; Tang, Lihua; Liu, Kefu; Mace, Brian R.

    2018-05-01

    A piezoelectric vibration energy harvester (PVEH) is capable of converting waste or undesirable ambient vibration energy into useful electric energy. However, conventional PVEHs typically work in a narrow frequency range, leading to low efficiency in practical application. This work proposes a PVEH based on the principle of the nonlinear energy sink (NES) to achieve broadband energy harvesting. An alternating current circuit with a resistive load is first considered in the analysis of the dynamic properties and electric performance of the NES-based PEVH. Then, a standard rectifying direct current (DC) interface circuit is developed to evaluate the DC power from the PVEH. To gain insight into the NES mechanism involved, approximate analysis of the proposed PVEH systems under harmonic excitation is sought using the mixed multi-scale and harmonic balance method and the Newton–Raphson harmonic balance method. In addition, an equivalent circuit model (ECM) of the electromechanical system is derived and circuit simulations are conducted to explore and validate the energy harvesting and vibration absorption performance of the proposed NES-based PVEH. The response is also compared with that obtained by direct numerical integration of the equations of motion. Finally, the optimal resistance to obtain the maximum DC power is determined based on the Newton–Raphson harmonic balance method and validated by the ECM. In general, the NES-based PVEH can absorb the vibration from the primary structure and collect electric energy within a broad frequency range effectively.

  4. 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

  5. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

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

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib

    Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

  6. Low-rank canonical-tensor decomposition of potential energy surfaces: application to grid-based diagrammatic vibrational Green's function theory

    DOE PAGES

    Rai, Prashant; Sargsyan, Khachik; Najm, Habib; ...

    2017-03-07

    Here, a new method is proposed for a fast evaluation of high-dimensional integrals of potential energy surfaces (PES) that arise in many areas of quantum dynamics. It decomposes a PES into a canonical low-rank tensor format, reducing its integral into a relatively short sum of products of low-dimensional integrals. The decomposition is achieved by the alternating least squares (ALS) algorithm, requiring only a small number of single-point energy evaluations. Therefore, it eradicates a force-constant evaluation as the hotspot of many quantum dynamics simulations and also possibly lifts the curse of dimensionality. This general method is applied to the anharmonic vibrationalmore » zero-point and transition energy calculations of molecules using the second-order diagrammatic vibrational many-body Green's function (XVH2) theory with a harmonic-approximation reference. In this application, high dimensional PES and Green's functions are both subjected to a low-rank decomposition. Evaluating the molecular integrals over a low-rank PES and Green's functions as sums of low-dimensional integrals using the Gauss–Hermite quadrature, this canonical-tensor-decomposition-based XVH2 (CT-XVH2) achieves an accuracy of 0.1 cm -1 or higher and nearly an order of magnitude speedup as compared with the original algorithm using force constants for water and formaldehyde.« less

  7. 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.

  8. Zero-Point Calibration for AGN Black-Hole Mass Estimates

    NASA Technical Reports Server (NTRS)

    Peterson, B. M.; Onken, C. A.

    2004-01-01

    We discuss the measurement and associated uncertainties of AGN reverberation-based black-hole masses, since these provide the zero-point calibration for scaling relationships that allow black-hole mass estimates for quasars. We find that reverberation-based mass estimates appear to be accurate to within a factor of about 3.

  9. Evaluating vehicular-induced bridge vibrations for energy harvesting applications

    NASA Astrophysics Data System (ADS)

    Reichenbach, Matthew; Fasl, Jeremiah; Samaras, Vasilis A.; Wood, Sharon; Helwig, Todd; Lindenberg, Richard

    2012-04-01

    Highway bridges are vital links in the transportation network in the United States. Identifying possible safety problems in the approximately 600,000 bridges across the country is generally accomplished through labor-intensive, visual inspections. Ongoing research sponsored by NIST seeks to improve inspection practices by providing real-time, continuous monitoring technology for steel bridges. A wireless sensor network with a service life of ten years that is powered by an integrated energy harvester is targeted. In order to achieve the target ten-year life for the monitoring system, novel approaches to energy harvesting for use in recharging batteries are investigated. Three main sources of energy are evaluated: (a) vibrational energy, (b) solar energy, and (c) wind energy. Assessing the energy produced from vehicular-induced vibrations and converted through electromagnetic induction is the focus of this paper. The goal of the study is to process acceleration data and analyze the vibrational response of steel bridges to moving truck loads. Through spectral analysis and harvester modeling, the feasibility of vibration-based energy harvesting for longterm monitoring can be assessed. The effects of bridge conditions, ambient temperature, truck traffic patterns, and harvester position on the power content of the vibrations are investigated. With sensor nodes continually recharged, the proposed real-time monitoring system will operate off the power grid, thus reducing life cycle costs and enhancing inspection practices for state DOTs. This paper will present the results of estimating the vibration energy of a steel bridge in Texas.

  10. Determination of point of zero charge of natural organic materials.

    PubMed

    Bakatula, Elisee Nsimba; Richard, Dominique; Neculita, Carmen Mihaela; Zagury, Gerald J

    2018-03-01

    This study evaluates different methods to determine points of zero charge (PZCs) on five organic materials, namely maple sawdust, wood ash, peat moss, compost, and brown algae, used for the passive treatment of contaminated neutral drainage effluents. The PZC provides important information about metal sorption mechanisms. Three methods were used: (1) the salt addition method, measuring the PZC; (2) the zeta potential method, measuring the isoelectric point (IEP); (3) the ion adsorption method, measuring the point of zero net charge (PZNC). Natural kaolinite and synthetic goethite were also tested with both the salt addition and the ion adsorption methods in order to validate experimental protocols. Results obtained from the salt addition method in 0.05 M NaNO 3 were the following: 4.72 ± 0.06 (maple sawdust), 9.50 ± 0.07 (wood ash), 3.42 ± 0.03 (peat moss), 7.68 ± 0.01 (green compost), and 6.06 ± 0.11 (brown algae). Both the ion adsorption and the zeta potential methods failed to give points of zero charge for these substrates. The PZC of kaolinite (3.01 ± 0.03) was similar to the PZNC (2.9-3.4) and fell within the range of values reported in the literature (2.7-4.1). As for the goethite, the PZC (10.9 ± 0.05) was slightly higher than the PZNC (9.0-9.4). The salt addition method has been found appropriate and convenient to determine the PZC of natural organic substrates.

  11. Modelling of a Bi-axial Vibration Energy Harvester

    DTIC Science & Technology

    2013-05-01

    magnetic field distribution and thus the output power of the vibration energy harvester , the modelling of the response of the ball- bearing to host......nonlinear and bi-axial vibration energy harvesting device. The device utilises a wire-coil electromagnetic (EM) transducer within a nonlinear oscillator

  12. Astrophysical factors: Zero energy vs most effective energy

    NASA Astrophysics Data System (ADS)

    Liolios, Theodore E.

    2001-07-01

    Effective astrophysical factors for nonresonant astrophysical nuclear reaction are usually calculated with respect to a zero-energy limit. In the present work that limit is shown to be very disadvantageous compared to the more natural effective-energy limit. The latter is used in order to modify the thermonuclear reaction rate formula in stellar evolution codes so that it takes into account both plasma and laboratory screening effects.

  13. Multi-point laser coherent detection system and its application on vibration measurement

    NASA Astrophysics Data System (ADS)

    Fu, Y.; Yang, C.; Xu, Y. J.; Liu, H.; Yan, K.; Guo, M.

    2015-05-01

    Laser Doppler vibrometry (LDV) is a well-known interferometric technique to measure the motions, vibrations and mode shapes of machine components and structures. The drawback of commercial LDV is that it can only offer a pointwise measurement. In order to build up a vibrometric image, a scanning device is normally adopted to scan the laser point in two spatial axes. These scanning laser Doppler vibrometers (SLDV) assume that the measurement conditions remain invariant while multiple and identical, sequential measurements are performed. This assumption makes SLDVs impractical to do measurement on transient events. In this paper, we introduce a new multiple-point laser coherent detection system based on spatial-encoding technology and fiber configuration. A simultaneous vibration measurement on multiple points is realized using a single photodetector. A prototype16-point laser coherent detection system is built and it is applied to measure the vibration of various objects, such as body of a car or a motorcycle when engine is on and under shock tests. The results show the prospect of multi-point laser coherent detection system in the area of nondestructive test and precise dynamic measurement.

  14. Lattice vibrations in the Frenkel-Kontorova model. I. Phonon dispersion, number density, and energy

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

    Meng, Qingping; Wu, Lijun; Welch, David O.

    2015-06-17

    We studied the lattice vibrations of two inter-penetrating atomic sublattices via the Frenkel-Kontorova (FK) model of a linear chain of harmonically interacting atoms subjected to an on-site potential, using the technique of thermodynamic Green's functions based on quantum field-theoretical methods. General expressions were deduced for the phonon frequency-wave-vector dispersion relations, number density, and energy of the FK model system. In addition, as the application of the theory, we investigated in detail cases of linear chains with various periods of the on-site potential of the FK model. Some unusual but interesting features for different amplitudes of the on-site potential of themore » FK model are discussed. In the commensurate structure, the phonon spectrum always starts at a finite frequency, and the gaps of the spectrum are true ones with a zero density of modes. In the incommensurate structure, the phonon spectrum starts from zero frequency, but at a non-zero wave vector; there are some modes inside these gap regions, but their density is very low. In our approximation, the energy of a higher-order commensurate state of the one-dimensional system at a finite temperature may become indefinitely close to the energy of an incommensurate state. This finding implies that the higher-order incommensurate-commensurate transitions are continuous ones and that the phase transition may exhibit a “devil's staircase” behavior at a finite temperature.« less

  15. Ab initio calculation of reaction energies. III. Basis set dependence of relative energies on the FH2 and H2CO potential energy surfaces

    NASA Astrophysics Data System (ADS)

    Frisch, Michael J.; Binkley, J. Stephen; Schaefer, Henry F., III

    1984-08-01

    The relative energies of the stationary points on the FH2 and H2CO nuclear potential energy surfaces relevant to the hydrogen atom abstraction, H2 elimination and 1,2-hydrogen shift reactions have been examined using fourth-order Møller-Plesset perturbation theory and a variety of basis sets. The theoretical absolute zero activation energy for the F+H2→FH+H reaction is in better agreement with experiment than previous theoretical studies, and part of the disagreement between earlier theoretical calculations and experiment is found to result from the use of assumed rather than calculated zero-point vibrational energies. The fourth-order reaction energy for the elimination of hydrogen from formaldehyde is within 2 kcal mol-1 of the experimental value using the largest basis set considered. The qualitative features of the H2CO surface are unchanged by expansion of the basis set beyond the polarized triple-zeta level, but diffuse functions and several sets of polarization functions are found to be necessary for quantitative accuracy in predicted reaction and activation energies. Basis sets and levels of perturbation theory which represent good compromises between computational efficiency and accuracy are recommended.

  16. Stochastic many-body perturbation theory for anharmonic molecular vibrations

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

    Hermes, Matthew R.; Hirata, So, E-mail: sohirata@illinois.edu; CREST, Japan Science and Technology Agency, 4-1-8 Honcho, Kawaguchi, Saitama 332-0012

    2014-08-28

    A new quantum Monte Carlo (QMC) method for anharmonic vibrational zero-point energies and transition frequencies is developed, which combines the diagrammatic vibrational many-body perturbation theory based on the Dyson equation with Monte Carlo integration. The infinite sums of the diagrammatic and thus size-consistent first- and second-order anharmonic corrections to the energy and self-energy are expressed as sums of a few m- or 2m-dimensional integrals of wave functions and a potential energy surface (PES) (m is the vibrational degrees of freedom). Each of these integrals is computed as the integrand (including the value of the PES) divided by the value ofmore » a judiciously chosen weight function evaluated on demand at geometries distributed randomly but according to the weight function via the Metropolis algorithm. In this way, the method completely avoids cumbersome evaluation and storage of high-order force constants necessary in the original formulation of the vibrational perturbation theory; it furthermore allows even higher-order force constants essentially up to an infinite order to be taken into account in a scalable, memory-efficient algorithm. The diagrammatic contributions to the frequency-dependent self-energies that are stochastically evaluated at discrete frequencies can be reliably interpolated, allowing the self-consistent solutions to the Dyson equation to be obtained. This method, therefore, can compute directly and stochastically the transition frequencies of fundamentals and overtones as well as their relative intensities as pole strengths, without fixed-node errors that plague some QMC. It is shown that, for an identical PES, the new method reproduces the correct deterministic values of the energies and frequencies within a few cm{sup −1} and pole strengths within a few thousandths. With the values of a PES evaluated on the fly at random geometries, the new method captures a noticeably greater proportion of anharmonic effects.« less

  17. Full-Dimensional Quantum Calculations of Vibrational Levels of NH4(+) and Isotopomers on An Accurate Ab Initio Potential Energy Surface.

    PubMed

    Yu, Hua-Gen; Han, Huixian; Guo, Hua

    2016-04-14

    Vibrational energy levels of the ammonium cation (NH4(+)) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH4(+) and ND4(+) exhibit a polyad structure, characterized by a collective quantum number P = 2(v1 + v3) + v2 + v4. The low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data is better than 1 cm(-1).

  18. 16 CFR Figure 5 to Subpart A of... - Zero Reference Point Related to Detecting Plane

    Code of Federal Regulations, 2013 CFR

    2013-01-01

    ... 16 Commercial Practices 2 2013-01-01 2013-01-01 false Zero Reference Point Related to Detecting Plane 5 Figure 5 to Subpart A of Part 1209 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION.... 1209, Subpt. A, Fig. 5 Figure 5 to Subpart A of Part 1209—Zero Reference Point Related to Detecting...

  19. 16 CFR Figure 5 to Subpart A of... - Zero Reference Point Related to Detecting Plane

    Code of Federal Regulations, 2012 CFR

    2012-01-01

    ... 16 Commercial Practices 2 2012-01-01 2012-01-01 false Zero Reference Point Related to Detecting Plane 5 Figure 5 to Subpart A of Part 1209 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION.... 1209, Subpt. A, Fig. 5 Figure 5 to Subpart A of Part 1209—Zero Reference Point Related to Detecting...

  20. 16 CFR Figure 5 to Subpart A of... - Zero Reference Point Related to Detecting Plane

    Code of Federal Regulations, 2014 CFR

    2014-01-01

    ... 16 Commercial Practices 2 2014-01-01 2014-01-01 false Zero Reference Point Related to Detecting Plane 5 Figure 5 to Subpart A of Part 1209 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION.... 1209, Subpt. A, Fig. 5 Figure 5 to Subpart A of Part 1209—Zero Reference Point Related to Detecting...

  1. U.S. Department of Energy Zero Energy Ready Home Implementation

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

    VonThoma, E.; Mosiman, G.

    This report documents the process and outcomes involved in achieving the U.S. Department of Energy Zero Energy Ready Home (ZERH) program certification standards while helping homebuilders in Climate Zones 5 and 6 in the Upper Midwest achieve ZERH certification.

  2. Combined Euler column vibration isolation and energy harvesting

    NASA Astrophysics Data System (ADS)

    Davis, R. B.; McDowell, M. D.

    2017-05-01

    A new device that combines vibration isolation and energy harvesting is modeled, simulated, and tested. The vibration isolating portion of the device uses post-buckled beams as its spring elements. Piezoelectric film is applied to the beams to harvest energy from their dynamic flexure. The entire device operates passively on applied base excitation and requires no external power or control system. The structural system is modeled using the elastica, and the structural response is applied as forcing on the electric circuit equation to predict the output voltage and the corresponding harvested power. The vibration isolation and energy harvesting performance is simulated across a large parameter space and the modeling approach is validated with experimental results. Experimental transmissibilities of 2% and harvested power levels of 0.36 μW are simultaneously demonstrated. Both theoretical and experimental data suggest that there is not necessarily a trade-off between vibration isolation and harvested power. That is, within the practical operational range of the device, improved vibration isolation will be accompanied by an increase in the harvested power as the forcing frequency is increased.

  3. The effect of zero-point energy differences on the isotope dependence of the formation of ozone: a classical trajectory study.

    PubMed

    Schinke, Reinhard; Fleurat-Lessard, Paul

    2005-03-01

    The effect of zero-point energy differences (DeltaZPE) between the possible fragmentation channels of highly excited O(3) complexes on the isotope dependence of the formation of ozone is investigated by means of classical trajectory calculations and a strong-collision model. DeltaZPE is incorporated in the calculations in a phenomenological way by adjusting the potential energy surface in the product channels so that the correct exothermicities and endothermicities are matched. The model contains two parameters, the frequency of stabilizing collisions omega and an energy dependent parameter Delta(damp), which favors the lower energies in the Maxwell-Boltzmann distribution. The stabilization frequency is used to adjust the pressure dependence of the absolute formation rate while Delta(damp) is utilized to control its isotope dependence. The calculations for several isotope combinations of oxygen atoms show a clear dependence of relative formation rates on DeltaZPE. The results are similar to those of Gao and Marcus [J. Chem. Phys. 116, 137 (2002)] obtained within a statistical model. In particular, like in the statistical approach an ad hoc parameter eta approximately 1.14, which effectively reduces the formation rates of the symmetric ABA ozone molecules, has to be introduced in order to obtain good agreement with the measured relative rates of Janssen et al. [Phys. Chem. Chem. Phys. 3, 4718 (2001)]. The temperature dependence of the recombination rate is also addressed.

  4. Analyses of electromagnetic and piezoelectric systems for efficient vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Hadas, Z.; Smilek, J.; Rubes, O.

    2017-05-01

    The paper deals with analyses and evaluation of vibration energy harvesting systems which are based on electromagnetic and piezoelectric physical principles off electro-mechanical conversion. Energy harvesting systems are associated with wireless sensors and a monitoring of engineering objects. The most of engineering objects operate with unwanted mechanical vibrations. However, vibrations could provide an ambient source of energy which is converted into useful electricity. The use of electromagnetic and piezoelectric vibration energy harvesters is analyzed in this paper. Thee evaluated output power is used for a choice of the efficient system with respect to the character of vibrations and thee required power output.

  5. Toward spectroscopically accurate global ab initio potential energy surface for the acetylene-vinylidene isomerization

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

    Han, Huixian; School of Physics, Northwest University, Xi’an, Shaanxi 710069; Li, Anyang

    2014-12-28

    A new full-dimensional global potential energy surface (PES) for the acetylene-vinylidene isomerization on the ground (S{sub 0}) electronic state has been constructed by fitting ∼37 000 high-level ab initio points using the permutation invariant polynomial-neural network method with a root mean square error of 9.54 cm{sup −1}. The geometries and harmonic vibrational frequencies of acetylene, vinylidene, and all other stationary points (two distinct transition states and one secondary minimum in between) have been determined on this PES. Furthermore, acetylene vibrational energy levels have been calculated using the Lanczos algorithm with an exact (J = 0) Hamiltonian. The vibrational energies upmore » to 12 700 cm{sup −1} above the zero-point energy are in excellent agreement with the experimentally derived effective Hamiltonians, suggesting that the PES is approaching spectroscopic accuracy. In addition, analyses of the wavefunctions confirm the experimentally observed emergence of the local bending and counter-rotational modes in the highly excited bending vibrational states. The reproduction of the experimentally derived effective Hamiltonians for highly excited bending states signals the coming of age for the ab initio based PES, which can now be trusted for studying the isomerization reaction.« less

  6. 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.

  7. Mechanical vibration to electrical energy converter

    DOEpatents

    Kellogg, Rick Allen [Tijeras, NM; Brotz, Jay Kristoffer [Albuquerque, NM

    2009-03-03

    Electromechanical devices that generate an electrical signal in response to an external source of mechanical vibrations can operate as a sensor of vibrations and as an energy harvester for converting mechanical vibration to electrical energy. The devices incorporate a magnet that is movable through a gap in a ferromagnetic circuit, wherein a coil is wound around a portion of the ferromagnetic circuit. A flexible coupling is used to attach the magnet to a frame for providing alignment of the magnet as it moves or oscillates through the gap in the ferromagnetic circuit. The motion of the magnet can be constrained to occur within a substantially linear range of magnetostatic force that develops due to the motion of the magnet. The devices can have ferromagnetic circuits with multiple arms, an array of magnets having alternating polarity and, encompass micro-electromechanical (MEM) devices.

  8. Coherent vibrational climbing in carboxyhemoglobin

    PubMed Central

    Ventalon, Cathie; Fraser, James M.; Vos, Marten H.; Alexandrou, Antigoni; Martin, Jean-Louis; Joffre, Manuel

    2004-01-01

    We demonstrate vibrational climbing in the CO stretch of carboxyhemoglobin pumped by midinfrared chirped ultrashort pulses. By use of spectrally resolved pump-probe measurements, we directly observed the induced absorption lines caused by excited vibrational populations up to v = 6. In some cases, we also observed stimulated emission, providing direct evidence of vibrational population inversion. This study provides important spectroscopic parameters on the CO stretch in the strong-field regime, such as transition frequencies and dephasing times up to the v = 6to v = 7 vibrational transition. We measured equally spaced vibrational transitions, in agreement with the energy levels of a Morse potential up to v = 6. It is interesting that the integral of the differential absorption spectra was observed to deviate far from zero, in contrast to what one would expect from a simple one-dimensional Morse model assuming a linear dependence of dipole moment with bond length. PMID:15319472

  9. Federal Campuses Handbook for Net Zero Energy, Water, and Waste

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

    None

    In 2015, the U.S. Department of Energy’s Office Energy Efficiency and Renewable Energy (EERE) defined a zero energy campus as "an energy-efficient campus where, on a source energy basis, the actual annual delivered energy is less than or equal to the on-site renewable exported energy." This handbook is focused on applying the EERE definition of zero energy campuses to federal sector campuses. However, it is not intended to replace, substitute, or modify any statutory or regulatory requirements and mandates.

  10. Impedance approach to designing efficient vibration energy absorbers

    NASA Astrophysics Data System (ADS)

    Bobrovnitskii, Y. I.; Morozov, K. D.; Tomilina, T. M.

    2017-03-01

    The concept introduced previously by the authors on the best sound absorber having the maximum allowable efficiency in absorbing the energy of an incident sound field has been extended to arbitrary linear elastic media and structures. Analytic relations have been found for the input impedance characteristics that the best vibrational energy absorber should have. The implementation of these relations is the basis of the proposed impedance method of designing efficient vibration and noise absorbers. We present the results of a laboratory experiment that confirms the validity of the obtained theoretical relations, and we construct the simplest best vibration absorber. We also calculate the parameters and demonstrate the efficiency of a dynamic vibration absorber as the best absorber.

  11. Fragile surface zero-energy flat bands in three-dimensional chiral superconductors

    NASA Astrophysics Data System (ADS)

    Kobayashi, Shingo; Tanaka, Yukio; Sato, Masatoshi

    2015-12-01

    We study surface zero-energy flat bands in three-dimensional chiral superconductors with pz(px+i py) ν -wave pairing symmetry (ν is a nonzero integer), based on topological arguments and tunneling conductance. It is shown that the surface flat bands are fragile against (i) the surface misorientation and (ii) the surface Rashba spin-orbit interaction. The fragility of (i) is specific to chiral SCs, whereas that of (ii) happens for general odd-parity SCs. We demonstrate that these flat-band instabilities vanish or suppress a zero-bias conductance peak in a normal/insulator/superconductor junction, which behavior is clearly different from high-Tc cuprates and noncentrosymmetric superconductors. By calculating the angle-resolved conductance, we also discuss a topological surface state associated with the coexistence of line and point nodes.

  12. Zero kinetic energy spectroscopy: mass-analyzed threshold ionization spectra of chromium sandwich complexes with alkylbenzenes, (η(6)-RPh)(2)Cr (R = Me, Et, i-Pr, t-Bu).

    PubMed

    Ketkov, Sergey Y; Selzle, Heinrich L; Cloke, F Geoffrey N; Markin, Gennady V; Shevelev, Yury A; Domrachev, Georgy A; Schlag, Edward W

    2010-10-28

    For over 25 years zero kinetic energy (ZEKE) spectroscopy has yielded a rich foundation of high-resolution results of molecular ions. This was based on the discovery in the late 60's of long-lived ion states throughout the ionization continuum of molecular ions. Here, an example is chosen from another fundamental system pioneered at this university. The mass-analyzed threshold ionization (MATI) spectra of jet-cooled chromium bisarene complexes (η(6)-RPh)(2)Cr (R = Me (1), Et (2), i-Pr (3), and t-Bu (4)) have been measured and interpreted on the basis of DFT calculations. The MATI spectra of complexes 1 and 2 appear to reveal features arising from ionizations of the isomers formed by the rotation of one arene ring relative to the other. The 1 and 2 MATI spectra show two intense peaks corresponding to the 0(0)(0) ionizations with inverse intensity ratios. As indicated by the DFT calculations, the intensity ratio change on going from 1 to 2 results from different isomers contributing to each MATI peak. The ionization energies corresponding to the 0(0)(0) peaks are 42746 ± 5 and 42809 ± 5 cm(-1) for compound 1 and 42379 ± 5 and 42463 ± 5 cm(-1) for complex 2. The 1 and 2 spectra show also the weaker features representing transitions to the vibrationally excited cationic levels, the signals of individual rotamers being detected and assigned on the basis of calculated vibrational frequencies. The MATI spectra of compounds 3 and 4 reveal only one strong peak because of close ionization potentials of the isomers contributing to the MATI signal. The 3 and 4 ionization energies are 42104 ± 5 and 41917 ± 5 cm(-1), respectively. The precise values of ionization energies obtained from the MATI spectra reveal a nonlinear dependence of the IE on the number of Me groups in the alkyl substituents of (η(6)-RPh)(2)Cr. This can be explained by an increase in the molecular zero point energies on methylation of the substituents.

  13. Molecular vibrational energy flow

    NASA Astrophysics Data System (ADS)

    Gruebele, M.; Bigwood, R.

    This article reviews some recent work in molecular vibrational energy flow (IVR), with emphasis on our own computational and experimental studies. We consider the problem in various representations, and use these to develop a family of simple models which combine specific molecular properties (e.g. size, vibrational frequencies) with statistical properties of the potential energy surface and wavefunctions. This marriage of molecular detail and statistical simplification captures trends of IVR mechanisms and survival probabilities beyond the abilities of purely statistical models or the computational limitations of full ab initio approaches. Of particular interest is IVR in the intermediate time regime, where heavy-atom skeletal modes take over the IVR process from hydrogenic motions even upon X H bond excitation. Experiments and calculations on prototype heavy-atom systems show that intermediate time IVR differs in many aspects from the early stages of hydrogenic mode IVR. As a result, IVR can be coherently frozen, with potential applications to selective chemistry.

  14. Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H.

    PubMed

    Pérez de Tudela, Ricardo; Aoiz, F J; Suleimanov, Yury V; Manolopoulos, David E

    2012-02-16

    A fundamental issue in the field of reaction dynamics is the inclusion of the quantum mechanical (QM) effects such as zero point energy (ZPE) and tunneling in molecular dynamics simulations, and in particular in the calculation of chemical reaction rates. In this work we study the chemical reaction between a muonium atom and a hydrogen molecule. The recently developed ring polymer molecular dynamics (RPMD) technique is used, and the results are compared with those of other methods. For this reaction, the thermal rate coefficients calculated with RPMD are found to be in excellent agreement with the results of an accurate QM calculation. The very minor discrepancies are within the convergence error even at very low temperatures. This exceptionally good agreement can be attributed to the dominant role of ZPE in the reaction, which is accounted for extremely well by RPMD. Tunneling only plays a minor role in the reaction.

  15. Energy evaluation of protection effectiveness of anti-vibration gloves.

    PubMed

    Hermann, Tomasz; Dobry, Marian Witalis

    2017-09-01

    This article describes an energy method of assessing protection effectiveness of anti-vibration gloves on the human dynamic structure. The study uses dynamic models of the human and the glove specified in Standard No. ISO 10068:2012. The physical models of human-tool systems were developed by combining human physical models with a power tool model. The combined human-tool models were then transformed into mathematical models from which energy models were finally derived. Comparative energy analysis was conducted in the domain of rms powers. The energy models of the human-tool systems were solved using numerical simulation implemented in the MATLAB/Simulink environment. The simulation procedure demonstrated the effectiveness of the anti-vibration glove as a method of protecting human operators of hand-held power tools against vibration. The desirable effect is achieved by lowering the flow of energy in the human-tool system when the anti-vibration glove is employed.

  16. Vibrational energy transfer dynamics in ruthenium polypyridine transition metal complexes.

    PubMed

    Fedoseeva, Marina; Delor, Milan; Parker, Simon C; Sazanovich, Igor V; Towrie, Michael; Parker, Anthony W; Weinstein, Julia A

    2015-01-21

    Understanding the dynamics of the initial stages of vibrational energy transfer in transition metal complexes is a challenging fundamental question which is also of crucial importance for many applications, such as improving the performance of solar devices or photocatalysis. The present study investigates vibrational energy transport in the ground and the electronic excited state of Ru(4,4'-(COOEt)2-2,2-bpy)2(NCS)2, a close relative of the efficient "N3" dye used in dye-sensitized solar cells. Using the emerging technique of ultrafast two-dimensional infrared spectroscopy, we show that, similarly to other transition-metal complexes, the central Ru heavy atom acts as a "bottleneck" making the energy transfer from small ligands with high energy vibrational stretching frequencies less favorable and thereby affecting the efficiency of vibrational energy flow in the complex. Comparison of the vibrational relaxation times in the electronic ground and excited state of Ru(4,4'-(COOEt)2-2,2-bpy)2(NCS)2 shows that it is dramatically faster in the latter. We propose to explain this observation by the intramolecular electrostatic interactions between the thiocyanate group and partially oxidised Ru metal center, which increase the degree of vibrational coupling between CN and Ru-N modes in the excited state thus reducing structural and thermodynamic barriers that slow down vibrational relaxation and energy transport in the electronic ground state. As a very similar behavior was earlier observed in another transition-metal complex, Re(4,4'-(COOEt)2-2,2'-bpy)(CO)3Cl, we suggest that this effect in vibrational energy dynamics might be common for transition-metal complexes with heavy central atoms.

  17. The pH-dependent surface charging and points of zero charge: V. Update.

    PubMed

    Kosmulski, Marek

    2011-01-01

    The points of zero charge (PZC) and isoelectric points (IEP) from the recent literature are discussed. This study is an update of the previous compilation [M. Kosmulski, Surface Charging and Points of Zero Charge, CRC, Boca Raton, FL, 2009] and of its previous update [J. Colloid Interface Sci. 337 (2009) 439]. In several recent publications, the terms PZC/IEP have been used outside their usual meaning. Only the PZC/IEP obtained according to the methods recommended by the present author are reported in this paper, and the other results are ignored. PZC/IEP of albite, sepiolite, and sericite, which have not been studied before, became available over the past 2 years. Copyright © 2010 Elsevier Inc. All rights reserved.

  18. Direct observation of vibrational energy flow in cytochrome c.

    PubMed

    Fujii, Naoki; Mizuno, Misao; Mizutani, Yasuhisa

    2011-11-10

    Vibrational energy flow in ferric cytochrome c has been examined by picosecond time-resolved anti-Stokes ultraviolet resonance Raman (UVRR) measurements. By taking advantage of the extremely short nonradiative excited state lifetime of heme in the protein (< ps), excess vibrational energy of 20000-25000 cm(-1) was optically deposited selectively at the heme site. Subsequent energy relaxation in the protein moiety was investigated by monitoring the anti-Stokes UVRR intensities of the Trp59 residue, which is a single tryptophan residue involved in the protein that is located close to the heme group. It was found from temporal changes of the anti-Stokes UVRR intensities that the energy flow from the heme to Trp59 and the energy release from Trp59 took place with the time constants of 1-3 and ~8 ps, respectively. These data are consistent with the time constants for the vibrational relaxation of the heme and heating of water reported for hemeproteins. The kinetics of the energy flow were not affected by the amount of excess energy deposited at the heme group. These results demonstrate that the present technique is a powerful tool for studying the vibrational energy flow in proteins.

  19. Epistemic uncertainty propagation in energy flows between structural vibrating systems

    NASA Astrophysics Data System (ADS)

    Xu, Menghui; Du, Xiaoping; Qiu, Zhiping; Wang, Chong

    2016-03-01

    A dimension-wise method for predicting fuzzy energy flows between structural vibrating systems coupled by joints with epistemic uncertainties is established. Based on its Legendre polynomial approximation at α=0, both the minimum and maximum point vectors of the energy flow of interest are calculated dimension by dimension within the space spanned by the interval parameters determined by fuzzy those at α=0 and the resulted interval bounds are used to assemble the concerned fuzzy energy flows. Besides the proposed method, vertex method as well as two current methods is also applied. Comparisons among results by different methods are accomplished by two numerical examples and the accuracy of all methods is simultaneously verified by Monte Carlo simulation.

  20. Design and fabrication of an energy-harvesting device using vibration absorber

    NASA Astrophysics Data System (ADS)

    Heidari, Hamidreza; Afifi, Arash

    2017-05-01

    Energy-harvesting devices collect energy that is being wasted and convert to the electrical energy. For this reason, this type of devices is considered as a convenient alternative to traditional batteries. In this paper, experimental examinations were performed to investigate the application of harvesting device for the reduction of the vibration amplitude in a vibration system and also increase the efficiency of energy-harvesting device. This study focuses on the energy-harvesting device as both producing electrical device and a vibration disabled absorber. In this regard, a motion-based energy-harvesting device is designed to produce electrical energy and also eliminate vibrations of a two joint-end beam which is located under the harmonic excitation force. Then, the governing equations of the forced motion on the main beam are derived and energy-harvesting system are simulated. In addition, the system designed by MATLAB simulation is explained and its results are expressed. Finally, a prototype of the system was made and the ability of the energy-harvesting device to absorb the original system vibrations, as well as parameters impact on the efficiency of energy harvesting is investigated. Experimental results show that the energy-harvesting device, in addition to producing electric current with a maximum value of 1.5V, reduces 94% of the original system vibrations.

  1. The environmental zero-point problem in evolutionary reaction norm modeling.

    PubMed

    Ergon, Rolf

    2018-04-01

    There is a potential problem in present quantitative genetics evolutionary modeling based on reaction norms. Such models are state-space models, where the multivariate breeder's equation in some form is used as the state equation that propagates the population state forward in time. These models use the implicit assumption of a constant reference environment, in many cases set to zero. This zero-point is often the environment a population is adapted to, that is, where the expected geometric mean fitness is maximized. Such environmental reference values follow from the state of the population system, and they are thus population properties. The environment the population is adapted to, is, in other words, an internal population property, independent of the external environment. It is only when the external environment coincides with the internal reference environment, or vice versa, that the population is adapted to the current environment. This is formally a result of state-space modeling theory, which is an important theoretical basis for evolutionary modeling. The potential zero-point problem is present in all types of reaction norm models, parametrized as well as function-valued, and the problem does not disappear when the reference environment is set to zero. As the environmental reference values are population characteristics, they ought to be modeled as such. Whether such characteristics are evolvable is an open question, but considering the complexity of evolutionary processes, such evolvability cannot be excluded without good arguments. As a straightforward solution, I propose to model the reference values as evolvable mean traits in their own right, in addition to other reaction norm traits. However, solutions based on an evolvable G matrix are also possible.

  2. Breakdown of the Migdal approximation at Lifshitz transitions with giant zero-point motion in the H3S superconductor.

    PubMed

    Jarlborg, Thomas; Bianconi, Antonio

    2016-04-20

    While 203 K high temperature superconductivity in H3S has been interpreted by BCS theory in the dirty limit here we focus on the effects of hydrogen zero-point-motion and the multiband electronic structure relevant for multigap superconductivity near Lifshitz transitions. We describe how the topology of the Fermi surfaces evolves with pressure giving different Lifshitz-transitions. A neck-disrupting Lifshitz-transition (type 2) occurs where the van Hove singularity, vHs, crosses the chemical potential at 210 GPa and new small 2D Fermi surface portions appear with slow Fermi velocity where the Migdal-approximation becomes questionable. We show that the neglected hydrogen zero-point motion ZPM, plays a key role at Lifshitz transitions. It induces an energy shift of about 600 meV of the vHs. The other Lifshitz-transition (of type 1) for the appearing of a new Fermi surface occurs at 130 GPa where new Fermi surfaces appear at the Γ point of the Brillouin zone here the Migdal-approximation breaks down and the zero-point-motion induces large fluctuations. The maximum Tc = 203 K occurs at 160 GPa where EF/ω0 = 1 in the small Fermi surface pocket at Γ. A Feshbach-like resonance between a possible BEC-BCS condensate at Γ and the BCS condensate in different k-space spots is proposed.

  3. Full-dimensional quantum calculations of vibrational levels of NH 4 + and isotopomers on an accurate ab initio potential energy surface

    DOE PAGES

    Hua -Gen Yu; Han, Huixian; Guo, Hua

    2016-03-29

    Vibrational energy levels of the ammonium cation (NH 4 +) and its deuterated isotopomers are calculated using a numerically exact kinetic energy operator on a recently developed nine-dimensional permutation invariant semiglobal potential energy surface fitted to a large number of high-level ab initio points. Like CH4, the vibrational levels of NH 4 + and ND 4 + exhibit a polyad structure, characterized by a collective quantum number P = 2(v 1 + v 3) + v 2 + v 4. As a result, the low-lying vibrational levels of all isotopomers are assigned and the agreement with available experimental data ismore » better than 1 cm –1.« less

  4. Assessing the engineering performance of affordable net-zero energy housing

    NASA Astrophysics Data System (ADS)

    Wallpe, Jordan P.

    The purpose of this research was to evaluate affordable technologies that are capable of providing attractive, cost-effective energy savings to the housing industry. The research did so by investigating the 2011 Solar Decathlon competition, with additional insight from the Purdue INhome. Insight from the Purdue INhome verified the importance of using a three step design process to design a net-zero energy building. In addition, energy consumption values of the INhome were used to compare and contrast different systems used in other houses. Evaluation of unbiased competition contests gave a better understanding of how a house can realistically reach net-zero. Upon comparison, off-the-shelf engineering systems such as super-efficient HVAC units, heat pump hot water heaters, and properly designed photovoltaic arrays can affordably enable a house to become net-zero. These important and applicable technologies realized from the Solar Decathlon will reduce the 22 percent of all energy consumed through the residential sector in the United States. In conclusion, affordable net-zero energy buildings can be built today with commitment from design professionals, manufacturers, and home owners.

  5. Low Head, Vortex Induced Vibrations River Energy Converter

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

    Bernitsas, Michael B.; Dritz, Tad

    2006-06-30

    Vortex Induced Vibrations Aquatic Clean Energy (VIVACE) is a novel, demonstrated approach to extracting energy from water currents. This invention is based on a phenomenon called Vortex Induced Vibrations (VIV), which was first observed by Leonardo da Vinci in 1504AD. He called it ‘Aeolian Tones.’ For decades, engineers have attempted to prevent this type of vibration from damaging structures, such as offshore platforms, nuclear fuel rods, cables, buildings, and bridges. The underlying concept of the VIVACE Converter is the following: Strengthen rather than spoil vortex shedding; enhance rather than suppress VIV; harness rather than mitigate VIV energy. By maximizing andmore » utilizing this unique phenomenon, VIVACE takes this “problem” and successfully transforms it into a valuable resource for mankind.« less

  6. Vibration and Vibration-Torsion Levels of the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene and Para-Xylene Below 1000 \\wn

    NASA Astrophysics Data System (ADS)

    Tuttle, William Duncan; Gardner, Adrian M.; Whalley, Laura E.; Wright, Timothy G.

    2017-06-01

    We have employed resonance-enhanced multiphoton ionisation (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy to investigate the first excited electronic singlet (S_{1}) state and the cationic ground state (D_{0}^{+}) of para-fluorotoluene (pFT) and para-xylene (pXyl). Spectra have been recorded via a large number of selected intermediate levels, to support assignment of the vibration and vibration-torsion levels in these molecules and to investigate possible couplings. The study of levels in this region builds upon previous work on the lower energy regions of pFT and pXyl and here we are interested in how vibration-torsion (vibtor) levels might combine and interact with vibrational ones, and so we consider the possible couplings which occur. Comparisons between the spectra of the two molecules show a close correspondence, and the influence of the second methyl rotor in para-xylene on the onset of intramolecular vibrational redistribution (IVR) in the S_{1} state is a point of interest. This has bearing on future work which will need to consider the role of both more flexible side chains of substituted benzene molecules, and multiple side chains. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). A. M. Gardner, W. D. Tuttle, P. Groner and T. G. Wright, J. Chem. Phys., (2017, in press). W. D. Tuttle, A. M. Gardner, K. O'Regan, W. Malewicz and T. G. Wright, J. Chem. Phys., (2017, in press).

  7. Maximizing Residential Energy Savings: Net Zero Energy House (ZEH) Technology Pathways

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

    Anderson, R.; Roberts, D.

    To meet current U.S. Department of Energy zero-energy home performance goals, new technologies and solutions must increase whole-house efficiency savings by an additional 40% relative to those provided by best available components and systems.

  8. Analytic second derivatives of the energy in the fragment molecular orbital method

    NASA Astrophysics Data System (ADS)

    Nakata, Hiroya; Nagata, Takeshi; Fedorov, Dmitri G.; Yokojima, Satoshi; Kitaura, Kazuo; Nakamura, Shinichiro

    2013-04-01

    We developed the analytic second derivatives of the energy for the fragment molecular orbital (FMO) method. First we derived the analytic expressions and then introduced some approximations related to the first and second order coupled perturbed Hartree-Fock equations. We developed a parallel program for the FMO Hessian with approximations in GAMESS and used it to calculate infrared (IR) spectra and Gibbs free energies and to locate the transition states in SN2 reactions. The accuracy of the Hessian is demonstrated in comparison to ab initio results for polypeptides and a water cluster. By using the two residues per fragment division, we achieved the accuracy of 3 cm-1 in the reduced mean square deviation of vibrational frequencies from ab initio for all three polyalanine isomers, while the zero point energy had the error not exceeding 0.3 kcal/mol. The role of the secondary structure on IR spectra, zero point energies, and Gibbs free energies is discussed.

  9. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

    DOE PAGES

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.; ...

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this report, we present a theoretical formalism to demonstrate themore » slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. In conclusion, we also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions« less

  10. Determining the static electronic and vibrational energy correlations via two-dimensional electronic-vibrational spectroscopy

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

    Dong, Hui; Lewis, Nicholas H. C.; Oliver, Thomas A. A.

    2015-05-07

    Changes in the electronic structure of pigments in protein environments and of polar molecules in solution inevitably induce a re-adaption of molecular nuclear structure. Both changes of electronic and vibrational energies can be probed with visible or infrared lasers, such as two-dimensional electronic spectroscopy or vibrational spectroscopy. The extent to which the two changes are correlated remains elusive. The recent demonstration of two-dimensional electronic-vibrational (2DEV) spectroscopy potentially enables a direct measurement of this correlation experimentally. However, it has hitherto been unclear how to characterize the correlation from the spectra. In this paper, we present a theoretical formalism to demonstrate themore » slope of the nodal line between the excited state absorption and ground state bleach peaks in the spectra as a characterization of the correlation between electronic and vibrational transition energies. We also show the dynamics of the nodal line slope is correlated to the vibrational spectral dynamics. Additionally, we demonstrate the fundamental 2DEV spectral line-shape of a monomer with newly developed response functions.« less

  11. Vibrational Energy in Molecules and Nanoparticles: Applications to Energetic Materials

    DTIC Science & Technology

    2009-01-30

    of vibrational energy in a polyatomic molecule, nitromethane . Work on water and amino acids partially supported by AFOSR are developmental in nature...have characterized the surface vibrations of HMX explosive and their interaction with polymer binders. We have introduced a major improvement in SFG...Vibrational energy in nitromethane and benzene E. Time resolved spectroscopy of chemistry in flash-heated nanoenergetic materials F. Complete

  12. Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

    NASA Astrophysics Data System (ADS)

    Thompson, Michael C.; Baraban, Joshua H.; Matthews, Devin A.; Stanton, John F.; Weber, J. Mathias

    2015-06-01

    We report infrared spectra of nitromethane anion, CH3NO2-, in the region 700-2150 cm-1, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

  13. Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions.

    PubMed

    Thompson, Michael C; Baraban, Joshua H; Matthews, Devin A; Stanton, John F; Weber, J Mathias

    2015-06-21

    We report infrared spectra of nitromethane anion, CH3NO2 (-), in the region 700-2150 cm(-1), obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

  14. Thermodynamic stability of boron: the role of defects and zero point motion.

    PubMed

    van Setten, Michiel J; Uijttewaal, Matthé A; de Wijs, Gilles A; de Groot, Robert A

    2007-03-07

    Its low weight, high melting point, and large degree of hardness make elemental boron a technologically interesting material. The large number of allotropes, mostly containing over a hundred atoms in the unit cell, and their difficult characterization challenge both experimentalists and theoreticians. Even the ground state of this element is still under discussion. For over 30 years, scientists have attempted to determine the relative stability of alpha- and beta-rhombohedral boron. We use density functional calculations in the generalized gradient approximation to study a broad range of possible beta-rhombohedral structures containing interstitial atoms and partially occupied sites within a 105 atoms framework. The two most stable structures are practically degenerate in energy and semiconducting. One contains the experimental 320 atoms in the hexagonal unit cell, and the other contains 106 atoms in the triclinic unit cell. When populated with the experimental 320 electrons, the 106 atom structure exhibits a band gap of 1.4 eV and an in-gap hole trap at 0.35 eV above the valence band, consistent with known experiments. The total energy of these two structures is 23 meV/B lower than the original 105 atom framework, but it is still 1 meV/B above the alpha phase. Adding zero point energies finally makes the beta phase the ground state of elemental boron by 3 meV/B. At finite temperatures, the difference becomes even larger.

  15. Targeting Net Zero Energy at Marine Corps Base Hawaii, Kaneohe Bay: Preprint

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

    Burman, K.; Kandt, A.; Lisell, L.

    2012-05-01

    This paper summarizes the results of an NREL assessment of Marine Corps Base Hawaii (MCBH), Kaneohe Bay to appraise the potential of achieving net zero energy status through energy efficiency, renewable energy, and hydrogen vehicle integration. In 2008, the U.S. Department of Defense's U.S. Pacific Command partnered with the U.S. Department of Energy's (DOE's) National Renewable Energy Laboratory (NREL) to assess opportunities for increasing energy security through renewable energy and energy efficiency at Hawaii military installations. DOE selected Marine Corps Base Hawaii (MCBH), Kaneohe Bay, to receive technical support for net zero energy assessment and planning funded through the Hawaiimore » Clean Energy Initiative (HCEI). NREL performed a comprehensive assessment to appraise the potential of MCBH Kaneohe Bay to achieve net zero energy status through energy efficiency, renewable energy, and hydrogen vehicle integration. This paper summarizes the results of the assessment and provides energy recommendations. The analysis shows that MCBH Kaneohe Bay has the potential to make significant progress toward becoming a net zero installation. Wind, solar photovoltaics, solar hot water, and hydrogen production were assessed, as well as energy efficiency technologies. Deploying wind turbines is the most cost-effective energy production measure. If the identified energy projects and savings measures are implemented, the base will achieve a 96% site Btu reduction and a 99% source Btu reduction. Using excess wind and solar energy to produce hydrogen for a fleet and fuel cells could significantly reduce energy use and potentially bring MCBH Kaneohe Bay to net zero. Further analysis with an environmental impact and interconnection study will need to be completed. By achieving net zero status, the base will set an example for other military installations, provide environmental benefits, reduce costs, increase energy security, and exceed its energy goals and mandates.« less

  16. Methods of performing downhole operations using orbital vibrator energy sources

    DOEpatents

    Cole, Jack H.; Weinberg, David M.; Wilson, Dennis R.

    2004-02-17

    Methods of performing down hole operations in a wellbore. A vibrational source is positioned within a tubular member such that an annulus is formed between the vibrational source and an interior surface of the tubular member. A fluid medium, such as high bulk modulus drilling mud, is disposed within the annulus. The vibrational source forms a fluid coupling with the tubular member through the fluid medium to transfer vibrational energy to the tubular member. The vibrational energy may be used, for example, to free a stuck tubular, consolidate a cement slurry and/or detect voids within a cement slurry prior to the curing thereof.

  17. Community-Wide Zero Energy Ready Home Standard

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

    Herk, A.; Beggs, T.

    This report outlines the steps a developer can use when looking to create and implement higher performance standards such as the U.S. Department of Energy (DOE) Zero Energy Ready Home (ZERH) standards in a community. The report also describes the specific examples of how this process was followed by a developer, Forest City, in the Stapleton community in Denver, Colorado. IBACOS described the steps used to begin to bring the DOE ZERH standard to the Forest City Stapleton community based on 15 years of community-scale development work done by IBACOS. As a result of this prior IBACOS work, the teammore » gained an understanding of the various components that a master developer needs to consider and created strategies for incorporating those components in the initial phases of development to achieve higher performance buildings in the community. An automated scoring system can be used to perform an internal audit that provides a detailed and consistent evaluation of how several homes under construction or builders' floor plans compare with the requirements of the DOE Zero Energy Ready Home program. This audit can be performed multiple times at specific milestones during construction to allow the builder to make changes as needed throughout construction for the project to meet Zero Energy Ready Home standards. This scoring system also can be used to analyze a builder's current construction practices and design.« less

  18. Tight-binding modeling and low-energy behavior of the semi-Dirac point.

    PubMed

    Banerjee, S; Singh, R R P; Pardo, V; Pickett, W E

    2009-07-03

    We develop a tight-binding model description of semi-Dirac electronic spectra, with highly anisotropic dispersion around point Fermi surfaces, recently discovered in electronic structure calculations of VO2-TiO2 nanoheterostructures. We contrast their spectral properties with the well-known Dirac points on the honeycomb lattice relevant to graphene layers and the spectra of bands touching each other in zero-gap semiconductors. We also consider the lowest order dispersion around one of the semi-Dirac points and calculate the resulting electronic energy levels in an external magnetic field. In spite of apparently similar electronic structures, Dirac and semi-Dirac systems support diverse low-energy physics.

  19. Dynamic Loads Generation for Multi-Point Vibration Excitation Problems

    NASA Technical Reports Server (NTRS)

    Shen, Lawrence

    2011-01-01

    A random-force method has been developed to predict dynamic loads produced by rocket-engine random vibrations for new rocket-engine designs. The method develops random forces at multiple excitation points based on random vibration environments scaled from accelerometer data obtained during hot-fire tests of existing rocket engines. This random-force method applies random forces to the model and creates expected dynamic response in a manner that simulates the way the operating engine applies self-generated random vibration forces (random pressure acting on an area) with the resulting responses that we measure with accelerometers. This innovation includes the methodology (implementation sequence), the computer code, two methods to generate the random-force vibration spectra, and two methods to reduce some of the inherent conservatism in the dynamic loads. This methodology would be implemented to generate the random-force spectra at excitation nodes without requiring the use of artificial boundary conditions in a finite element model. More accurate random dynamic loads than those predicted by current industry methods can then be generated using the random force spectra. The scaling method used to develop the initial power spectral density (PSD) environments for deriving the random forces for the rocket engine case is based on the Barrett Criteria developed at Marshall Space Flight Center in 1963. This invention approach can be applied in the aerospace, automotive, and other industries to obtain reliable dynamic loads and responses from a finite element model for any structure subject to multipoint random vibration excitations.

  20. DOE Zero Energy Ready Home Case Study: Amaris Custom Homes, St.Paul, Minnesota; DOE Zero Energy Ready Home Case Study, Energy Efficiency & Renewable Energy (EERE)

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

    2015-06-01

    For this project Amaris worked with U.S. Department of Energy (DOE) team, NorthernSTAR Building America Partnership, to approach zero energy in Minnesota's cold climate using reasonable, cost-effective, and replicable construction materials and practices. The result is a passive solar, super-efficient 3542-ft2 walkout rambler with all the creature comforts.

  1. Zero energy resonance and the logarithmically slow decay of unstable multilevel systems

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

    Miyamoto, Manabu

    2006-08-15

    The long time behavior of the reduced time evolution operator for unstable multilevel systems is studied based on the N-level Friedrichs model in the presence of a zero energy resonance. The latter means the divergence of the resolvent at zero energy. Resorting to the technique developed by Jensen and Kato [Duke Math. J. 46, 583 (1979)], the zero energy resonance of this model is characterized by the zero energy eigenstate that does not belong to the Hilbert space. It is then shown that for some kinds of the rational form factors the logarithmically slow decay proportional to (log t){sup -1}more » of the reduced time evolution operator can be realized.« less

  2. Design optimization of a viscoelastic dynamic vibration absorber using a modified fixed-points theory.

    PubMed

    Wong, W O; Fan, R P; Cheng, F

    2018-02-01

    A viscoelastic dynamic vibration absorber (VDVA) is proposed for suppressing infrasonic vibrations of heavy structures because the traditional dynamic vibration absorber equipped with a viscous damper is not effective in suppressing low frequency vibrations. The proposed VDVA has an elastic spring and a viscoelastic damper with frequency dependent modulus and damping properties. The standard fixed-points theory cannot be applied to derive the optimum design parameters of the VDVA because both its stiffness and damping are frequency dependent. A modified fixed-points theory is therefore proposed to solve this problem. H ∞ design optimization of the proposed VDVA have been derived for the minimization of resonant vibration amplitude of a single degree-of-freedom system excited by harmonic forces or due to ground motions. The stiffness and damping of the proposed VDVA can be decoupled such that both of these two properties of the absorber can be tuned independently to their optimal values by following a specified procedure. The proposed VDVA with optimized design is tested numerically using two real commercial viscoelastic damping materials. It is found that the proposed viscoelastic absorber can provide much stronger vibration reduction effect than the conventional VDVA without the elastic spring.

  3. Federal Existing Buildings Handbook for Net Zero Energy, Water, and Waste

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

    None

    In 2015, the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) defined zero energy buildings as "an energy-efficient building where, on a source energy basis, the actual annual delivered energy is less than or equal to the on-site renewable exported energy." This handbook is focused on applying the EERE definition of zero energy buildings to existing buildings in the federal sector. However, it is not intended to replace, substitute, or modify any statutory or regulatory requirements and mandates.

  4. Federal New Buildings Handbook for Net Zero Energy, Water, and Waste

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

    None

    In 2015, the U.S. Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) defined zero energy buildings as "an energy-efficient building where, on a source energy basis, the actual annual delivered energy is less than or equal to the on-site renewable exported energy." This document is focused on applying EERE’s definition of zero energy buildings to federal sector new buildings. However, it is not intended to replace, substitute, or modify any statutory or regulatory requirements and mandates.

  5. Vibrational energy on surfaces: Ultrafast flash-thermal conductance of molecular monolayers

    NASA Astrophysics Data System (ADS)

    Dlott, Dana

    2008-03-01

    Vibrational energy flow through molecules remains a perennial problem in chemical physics. Usually vibrational energy dynamics are viewed through the lens of time-dependent level populations. This is natural because lasers naturally pump and probe vibrational transitions, but it is also useful to think of vibrational energy as being conducted from one location in a molecule to another. We have developed a new technique where energy is driven into a specific part of molecules adsorbed on a metal surface, and ultrafast nonlinear coherent vibrational spectroscopy is used to watch the energy arrive at another part. This technique is the analog of a flash thermal conductance apparatus, except it probes energy flow with angstrom spatial and femtosecond temporal resolution. Specific examples to be presented include energy flow along alkane chains, and energy flow into substituted benzenes. Ref: Z. Wang, J. A. Carter, A. Lagutchev, Y. K. Koh, N.-H. Seong, D. G. Cahill, and D. D. Dlott, Ultrafast flash thermal conductance of molecular chains, Science 317, 787-790 (2007). This material is based upon work supported by the National Science Foundation under award DMR 0504038 and the Air Force Office of Scientific Research under award FA9550-06-1-0235.

  6. Heavy atom vibrational modes and low-energy vibrational autodetachment in nitromethane anions

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

    Thompson, Michael C.; Weber, J. Mathias, E-mail: weberjm@jila.colorado.edu; Department of Chemistry and Biochemistry, University of Colorado at Boulder, 215UCB, Boulder, Colorado 80309-0215

    2015-06-21

    We report infrared spectra of nitromethane anion, CH{sub 3}NO{sub 2}{sup −}, in the region 700–2150 cm{sup −1}, obtained by Ar predissociation spectroscopy and electron detachment spectroscopy. The data are interpreted in the framework of second-order vibrational perturbation theory based on coupled-cluster electronic structure calculations. The modes in the spectroscopic region studied here are mainly based on vibrations involving the heavier atoms; this work complements earlier studies on nitromethane anion that focused on the CH stretching region of the spectrum. Electron detachment begins at photon energies far below the adiabatic electron affinity due to thermal population of excited vibrational states.

  7. Zero Energy Building Pays for Itself: Odyssey Elementary

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

    Torcellini, Paul A

    Odyssey Elementary is a large public school in an area of Utah with a growing population. Created as a prototype for the Davis School District, Odyssey is a zero energy building whose design has already been copied for two other new schools, both of which are targeting zero energy. It has a unique design with four 'houses' (or classroom wings) featuring generously daylit classrooms. This design contributes to the school's energy efficiency. In an effort to integrate positive messages about fitness into the learning environment, each house has a different take on the theme of 'bodies in motion' in themore » natural world. In a postoccupancy survey of parents, students, and teachers, more than 87% were satisfied with the building overall.« less

  8. Vibration energy harvesting based monitoring of an operational bridge undergoing forced vibration and train passage

    NASA Astrophysics Data System (ADS)

    Cahill, Paul; Hazra, Budhaditya; Karoumi, Raid; Mathewson, Alan; Pakrashi, Vikram

    2018-06-01

    The application of energy harvesting technology for monitoring civil infrastructure is a bourgeoning topic of interest. The ability of kinetic energy harvesters to scavenge ambient vibration energy can be useful for large civil infrastructure under operational conditions, particularly for bridge structures. The experimental integration of such harvesters with full scale structures and the subsequent use of the harvested energy directly for the purposes of structural health monitoring shows promise. This paper presents the first experimental deployment of piezoelectric vibration energy harvesting devices for monitoring a full-scale bridge undergoing forced dynamic vibrations under operational conditions using energy harvesting signatures against time. The calibration of the harvesters is presented, along with details of the host bridge structure and the dynamic assessment procedures. The measured responses of the harvesters from the tests are presented and the use the harvesters for the purposes of structural health monitoring (SHM) is investigated using empirical mode decomposition analysis, following a bespoke data cleaning approach. Finally, the use of sequential Karhunen Loeve transforms to detect train passages during the dynamic assessment is presented. This study is expected to further develop interest in energy-harvesting based monitoring of large infrastructure for both research and commercial purposes.

  9. Small-aperture seismic array data processing using a representation of seismograms at zero-crossing points

    NASA Astrophysics Data System (ADS)

    Brokešová, Johana; Málek, Jiří

    2018-07-01

    A new method for representing seismograms by using zero-crossing points is described. This method is based on decomposing a seismogram into a set of quasi-harmonic components and, subsequently, on determining the precise zero-crossing times of these components. An analogous approach can be applied to determine extreme points that represent the zero-crossings of the first time derivative of the quasi-harmonics. Such zero-crossing and/or extreme point seismogram representation can be used successfully to reconstruct single-station seismograms, but the main application is to small-aperture array data analysis to which standard methods cannot be applied. The precise times of the zero-crossing and/or extreme points make it possible to determine precise time differences across the array used to retrieve the parameters of a plane wave propagating across the array, namely, its backazimuth and apparent phase velocity along the Earth's surface. The applicability of this method is demonstrated using two synthetic examples. In the real-data example from the Příbram-Háje array in central Bohemia (Czech Republic) for the Mw 6.4 Crete earthquake of October 12, 2013, this method is used to determine the phase velocity dispersion of both Rayleigh and Love waves. The resulting phase velocities are compared with those obtained by employing the seismic plane-wave rotation-to-translation relations. In this approach, the phase velocity is calculated by obtaining the amplitude ratios between the rotation and translation components. Seismic rotations are derived from the array data, for which the small aperture is not only an advantage but also an applicability condition.

  10. Net-Zero Building Technologies Create Substantial Energy Savings -

    Science.gov Websites

    -by-step information for decision making around net-zero energy building technologies. The past three improved insulation, windows, and heating and cooling systems. Despite these strides, energy use by energy building methodologies and technologies during a tour of the RSF's rooftop PV system. Photo by

  11. A velocity-amplified electromagnetic energy harvester for small amplitude vibration

    NASA Astrophysics Data System (ADS)

    Klein, J.; Zuo, L.

    2017-09-01

    Dedicated, self-powered wireless sensors are widely being studied for use throughout many industries to monitor everyday operations, maintain safety, and report performance characteristics. To enable sensors to power themselves, harvesting energy from machine vibration has been studied, however, its overall effectiveness can be hampered due to small vibration amplitudes and thus limited harvestable energy density. This paper addresses the issue by proposing a novel vibration energy harvester architecture in which a compliant mechanism and proof mass system is used to amplify the vibrational velocity of machine vibration for a linear electromagnetic generator. A prototype has been fabricated and experimentally characterized to verify its effectiveness. When operating at its natural frequency in a low base amplitude, 0.001 inch (25.4 μm) at 19.4 Hz, during lab tests, the harvester has been shown to produce up to 0.91 V AC open voltage, and a maximum power of 2 mW, amplifying the relative proof mass velocity by approximately 5.4 times. This method of locally increasing the machine vibrational velocity has been shown to be a viable option for increasing the potential power output of an energy harvester. In addition, a mathematical model is created based on pseudo-rigid-body dynamics and the analysis matches closely with experiments.

  12. Lattice vibrations in the Frenkel-Kontorova model. I. Phonon dispersion, number density, and energy

    NASA Astrophysics Data System (ADS)

    Meng, Qingping; Wu, Lijun; Welch, David O.; Zhu, Yimei

    2015-06-01

    We studied the lattice vibrations of two interpenetrating atomic sublattices via the Frenkel-Kontorova (FK) model of a linear chain of harmonically interacting atoms subjected to an on-site potential using the technique of thermodynamic Green's functions based on quantum field-theoretical methods. General expressions were deduced for the phonon frequency-wave-vector dispersion relations, number density, and energy of the FK model system. As the application of the theory, we investigated in detail cases of linear chains with various periods of the on-site potential of the FK model. Some unusual but interesting features for different amplitudes of the on-site potential of the FK model are discussed. In the commensurate structure, the phonon spectrum always starts at a finite frequency, and the gaps of the spectrum are true ones with a zero density of modes. In the incommensurate structure, the phonon spectrum starts from zero frequency, but at a nonzero wave vector; there are some modes inside these gap regions, but their density is very low. In our approximation, the energy of a higher-order commensurate state of the one-dimensional system at a finite temperature may become indefinitely close to the energy of an incommensurate state. This finding implies that the higher-order incommensurate-commensurate transitions are continuous ones and that the phase transition may exhibit a "devil's staircase" behavior at a finite temperature.

  13. The pH dependent surface charging and points of zero charge. VII. Update.

    PubMed

    Kosmulski, Marek

    2018-01-01

    The pristine points of zero charge (PZC) and isoelectric points (IEP) of metal oxides and IEP of other materials from the recent literature, and a few older results (overlooked in previous searches) are summarized. This study is an update of the previous compilations by the same author [Surface Charging and Points of Zero Charge, CRC, Boca Raton, 2009; J. Colloid Interface Sci. 337 (2009) 439; 353 (2011) 1; 426 (2014) 209]. The field has been very active, but most PZC and IEP are reported for materials, which are very well-documented already (silica, alumina, titania, iron oxides). IEP of (nominally) Gd 2 O 3 , NaTaO 3 , and SrTiO 3 have been reported in the recent literature. Their IEP were not reported in older studies. Copyright © 2017 Elsevier B.V. All rights reserved.

  14. 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.

  15. An integrated multi-source energy harvester based on vibration and magnetic field energy

    NASA Astrophysics Data System (ADS)

    Hu, Zhengwen; Qiu, Jing; Wang, Xian; Gao, Yuan; Liu, Xin; Chang, Qijie; Long, Yibing; He, Xingduo

    2018-05-01

    In this paper, an integrated multi-source energy harvester (IMSEH) employing a special shaped cantilever beam and a piezoelectric transducer to convert vibration and magnetic field energy into electrical energy is presented. The electric output performance of the proposed IMSEH has been investigated. Compared to a traditional multi-source energy harvester (MSEH) or single source energy harvester (SSEH), the proposed IMSEH can simultaneously harvest vibration and magnetic field energy with an integrated structure and the electric output is greatly improved. When other conditions keep identical, the IMSEH can obtain high voltage of 12.8V. Remarkably, the proposed IMSEHs have great potential for its application in wireless sensor network.

  16. A piezoelectric six-DOF vibration energy harvester based on parallel mechanism: dynamic modeling, simulation, and experiment

    NASA Astrophysics Data System (ADS)

    Yuan, G.; Wang, D. H.

    2017-03-01

    Multi-directional and multi-degree-of-freedom (multi-DOF) vibration energy harvesting are attracting more and more research interest in recent years. In this paper, the principle of a piezoelectric six-DOF vibration energy harvester based on parallel mechanism is proposed to convert the energy of the six-DOF vibration to single-DOF vibrations of the limbs on the energy harvester and output voltages. The dynamic model of the piezoelectric six-DOF vibration energy harvester is established to estimate the vibrations of the limbs. On this basis, a Stewart-type piezoelectric six-DOF vibration energy harvester is developed and explored. In order to validate the established dynamic model and the analysis results, the simulation model of the Stewart-type piezoelectric six-DOF vibration energy harvester is built and tested with different vibration excitations by SimMechanics, and some preliminary experiments are carried out. The results show that the vibration of the limbs on the piezoelectric six-DOF vibration energy harvester can be estimated by the established dynamic model. The developed Stewart-type piezoelectric six-DOF vibration energy harvester can harvest the energy of multi-directional linear vibration and multi-axis rotating vibration with resonance frequencies of 17 Hz, 25 Hz, and 47 Hz. Moreover, the resonance frequencies of the developed piezoelectric six-DOF vibration energy harvester are not affected by the direction changing of the vibration excitation.

  17. Energy transfer in mesoscopic vibrational systems enabled by eigenfrequency fluctuations

    NASA Astrophysics Data System (ADS)

    Atalaya, Juan

    Energy transfer between low-frequency vibrational modes can be achieved by means of nonlinear coupling if their eigenfrequencies fulfill certain nonlinear resonance conditions. Because of the discreteness of the vibrational spectrum at low frequencies, such conditions may be difficult to satisfy for most low-frequency modes in typical mesoscopic vibrational systems. Fluctuations of the vibrational eigenfrequencies can also be relatively strong in such systems. We show that energy transfer between modes can occur in the absence of nonlinear resonance if frequency fluctuations are allowed. The case of three modes with cubic nonlinear coupling and no damping is particularly interesting. It is found that the system has a non-thermal equilibrium state which depends only on the initial conditions. The rate at which the system approaches to such state is determined by the parameters such as the noise strength and correlation time, the nonlinearity strength and the detuning from exact nonlinear resonance. We also discuss the case of many weakly coupled modes. Our results shed light on the problem of energy relaxation of low-frequency vibrational modes into the continuum of high-frequency vibrational modes. The results have been obtained with Mark Dykman. Alternative email: jatalaya2012@gmail.com.

  18. Electronic Delocalization, Vibrational Dynamics and Energy Transfer in Organic Chromophores

    DOE PAGES

    Nelson, Tammie Renee; Fernandez Alberti, Sebastian; Roitberg, Adrian; ...

    2017-06-12

    The efficiency of materials developed for solar energy and technological applications depends on the interplay between molecular architecture and light-induced electronic energy redistribution. The spatial localization of electronic excitations is very sensitive to molecular distortions. Vibrational nuclear motions can couple to electronic dynamics driving changes in localization. The electronic energy transfer among multiple chromophores arises from several distinct mechanisms that can give rise to experimentally measured signals. Atomistic simulations of coupled electron-vibrational dynamics can help uncover the nuclear motions directing energy flow. Through careful analysis of excited state wave function evolution and a useful fragmenting of multichromophore systems, through-bond transportmore » and exciton hopping (through-space) mechanisms can be distinguished. Such insights are crucial in the interpretation of fluorescence anisotropy measurements and can aid materials design. Finally, this Perspective highlights the interconnected vibrational and electronic motions at the foundation of nonadiabatic dynamics where nuclear motions, including torsional rotations and bond vibrations, drive electronic transitions.« less

  19. Vibration isolation and dual-stage actuation pointing system for space precision payloads

    NASA Astrophysics Data System (ADS)

    Kong, Yongfang; Huang, Hai

    2018-02-01

    Pointing and stability requirements for future space missions are becoming more and more stringent. This work follows the pointing control method which consists of a traditional spacecraft attitude control system and a payload active pointing loop, further proposing a vibration isolation and dual-stage actuation pointing system for space precision payloads based on a soft Stewart platform. Central to the concept is using the dual-stage actuator instead of the traditional voice coil motor single-stage actuator to improve the payload active pointing capability. Based on a specified payload, the corresponding platform was designed to be installed between the spacecraft bus and the payload. The performance of the proposed system is demonstrated by preliminary closed-loop control investigations in simulations. With the ordinary spacecraft bus, the line-of-sight pointing accuracy can be controlled to below a few milliarcseconds in tip and tilt. Meanwhile, utilizing the voice coil motor with the softening spring in parallel, which is a portion of the dual-stage actuator, the system effectively achieves low-frequency motion transmission and high-frequency vibration isolation along the other four degree-of-freedom directions.

  20. Quantum memories with zero-energy Majorana modes and experimental constraints

    NASA Astrophysics Data System (ADS)

    Ippoliti, Matteo; Rizzi, Matteo; Giovannetti, Vittorio; Mazza, Leonardo

    2016-06-01

    In this work we address the problem of realizing a reliable quantum memory based on zero-energy Majorana modes in the presence of experimental constraints on the operations aimed at recovering the information. In particular, we characterize the best recovery operation acting only on the zero-energy Majorana modes and the memory fidelity that can be therewith achieved. In order to understand the effect of such restriction, we discuss two examples of noise models acting on the topological system and compare the amount of information that can be recovered by accessing either the whole system, or the zero modes only, with particular attention to the scaling with the size of the system and the energy gap. We explicitly discuss the case of a thermal bosonic environment inducing a parity-preserving Markovian dynamics in which the memory fidelity achievable via a read-out of the zero modes decays exponentially in time, independent from system size. We argue, however, that even in the presence of said experimental limitations, the Hamiltonian gap is still beneficial to the storage of information.

  1. 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.

  2. Internal resonance and low frequency vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Yang, Wei; Towfighian, Shahrzad

    2017-09-01

    A nonlinear vibration energy harvester with internal resonance is presented. The proposed harvester consists of two cantilevers, each with a permanent magnet on its tip. One cantilever has a piezoelectric layer at its base. When magnetic force is applied this two degrees-of-freedom nonlinear vibration system shows the internal resonance phenomenon that broadens the frequency bandwidth compared to a linear system. Three coupled partial differential equations are obtained to predict the dynamic behavior of the nonlinear energy harvester. The perturbation method of multiple scales is used to solve equations. Results from experiments done at different vibration levels with varying distances between the magnets validate the mathematical model. Experiments and simulations show the design outperforms the linear system by doubling the frequency bandwidth. Output voltage for frequency response is studied for different system parameters. The optimal load resistance is obtained for the maximum power in the internal resonance case. The results demonstrate that a design combining internal resonance and magnetic nonlinearity improves the efficiency of energy harvesting.

  3. Measurements and theoretical interpretation of points of zero charge/potential of BSA protein.

    PubMed

    Salis, Andrea; Boström, Mathias; Medda, Luca; Cugia, Francesca; Barse, Brajesh; Parsons, Drew F; Ninham, Barry W; Monduzzi, Maura

    2011-09-20

    The points of zero charge/potential of proteins depend not only on pH but also on how they are measured. They depend also on background salt solution type and concentration. The protein isoelectric point (IEP) is determined by electrokinetical measurements, whereas the isoionic point (IIP) is determined by potentiometric titrations. Here we use potentiometric titration and zeta potential (ζ) measurements at different NaCl concentrations to study systematically the effect of ionic strength on the IEP and IIP of bovine serum albumin (BSA) aqueous solutions. It is found that high ionic strengths produce a shift of both points toward lower (IEP) and higher (IIP) pH values. This result was already reported more than 60 years ago. At that time, the only available theory was the purely electrostatic Debye-Hückel theory. It was not able to predict the opposite trends of IIP and IEP with ionic strength increase. Here, we extend that theory to admit both electrostatic and nonelectrostatic (NES) dispersion interactions. The use of a modified Poisson-Boltzmann equation for a simple model system (a charge regulated spherical colloidal particle in NaCl salt solutions), that includes these ion specific interactions, allows us to explain the opposite trends observed for isoelectric point (zero zeta potential) and isoionic point (zero protein charge) of BSA. At higher concentrations, an excess of the anion (with stronger NES interactions than the cation) is adsorbed at the surface due to an attractive ionic NES potential. This makes the potential relatively more negative. Consequently, the IEP is pushed toward lower pH. But the charge regulation condition means that the surface charge becomes relatively more positive as the surface potential becomes more negative. Consequently, the IIP (measuring charge) shifts toward higher pH as concentration increases, in the opposite direction from the IEP (measuring potential). © 2011 American Chemical Society

  4. The ground states of iron(III) porphines: role of entropy-enthalpy compensation, Fermi correlation, dispersion, and zero-point energies.

    PubMed

    Kepp, Kasper P

    2011-10-01

    Porphyrins are much studied due to their biochemical relevance and many applications. The density functional TPSSh has previously accurately described the energy of close-lying electronic states of transition metal systems such as porphyrins. However, a recent study questioned this conclusion based on calculations of five iron(III) porphines. Here, we compute the geometries of 80 different electronic configurations and the free energies of the most stable configurations with the functionals TPSSh, TPSS, and B3LYP. Zero-point energies and entropy favor high-spin by ~4kJ/mol and 0-10kJ/mol, respectively. When these effects are included, and all electronic configurations are evaluated, TPSSh correctly predicts the spin of all the four difficult phenylporphine cases and is within the lower bound of uncertainty of any known theoretical method for the fifth, iron(III) chloroporphine. Dispersion computed with DFT-D3 favors low-spin by 3-53kJ/mol (TPSSh) or 4-15kJ/mol (B3LYP) due to the attractive r(-6) term and the shorter distances in low-spin. The very large and diverse corrections from TPSS and TPSSh seem less consistent with the similarity of the systems than when calculated from B3LYP. If the functional-specific corrections are used, B3LYP and TPSSh are of equal accuracy, and TPSS is much worse, whereas if the physically reasonable B3LYP-computed dispersion effect is used for all functionals, TPSSh is accurate for all systems. B3LYP is significantly more accurate when dispersion is added, confirming previous results. Copyright © 2011 Elsevier Inc. All rights reserved.

  5. The Schrödinger Equation, the Zero-Point Electromagnetic Radiation, and the Photoelectric Effect

    NASA Astrophysics Data System (ADS)

    França, H. M.; Kamimura, A.; Barreto, G. A.

    2016-04-01

    A Schrödinger type equation for a mathematical probability amplitude Ψ( x, t) is derived from the generalized phase space Liouville equation valid for the motion of a microscopic particle, with mass M and charge e, moving in a potential V( x). The particle phase space probability density is denoted Q( x, p, t), and the entire system is immersed in the "vacuum" zero-point electromagnetic radiation. We show, in the first part of the paper, that the generalized Liouville equation is reduced to a simpler Liouville equation in the equilibrium limit where the small radiative corrections cancel each other approximately. This leads us to a simpler Liouville equation that will facilitate the calculations in the second part of the paper. Within this second part, we address ourselves to the following task: Since the Schrödinger equation depends on hbar , and the zero-point electromagnetic spectral distribution, given by ρ 0{(ω )} = hbar ω 3/2 π 2 c3, also depends on hbar , it is interesting to verify the possible dynamical connection between ρ 0( ω) and the Schrödinger equation. We shall prove that the Planck's constant, present in the momentum operator of the Schrödinger equation, is deeply related with the ubiquitous zero-point electromagnetic radiation with spectral distribution ρ 0( ω). For simplicity, we do not use the hypothesis of the existence of the L. de Broglie matter-waves. The implications of our study for the standard interpretation of the photoelectric effect are discussed by considering the main characteristics of the phenomenon. We also mention, briefly, the effects of the zero-point radiation in the tunneling phenomenon and the Compton's effect.

  6. Alkylation effects on the energy transfer of highly vibrationally excited naphthalene.

    PubMed

    Hsu, Hsu Chen; Tsai, Ming-Tsang; Dyakov, Yuri A; Ni, Chi-Kung

    2011-11-04

    The energy transfer of highly vibrationally excited isomers of dimethylnaphthalene and 2-ethylnaphthalene in collisions with krypton were investigated using crossed molecular beam/time-of-flight mass spectrometer/time-sliced velocity map ion imaging techniques at a collision energy of approximately 300 cm(-1). Angular-resolved energy-transfer distribution functions were obtained directly from the images of inelastic scattering. The results show that alkyl-substituted naphthalenes transfer more vibrational energy to translational energy than unsubstituted naphthalene. Alkylation enhances the V→T energy transfer in the range -ΔE(d)=-100~-1500 cm(-1) by approximately a factor of 2. However, the maximum values of V→T energy transfer for alkyl-substituted naphthalenes are about 1500~2000 cm(-1), which is similar to that of naphthalene. The lack of rotation-like wide-angle motion of the aromatic ring and no enhancement in very large V→T energy transfer, like supercollisions, indicates that very large V→T energy transfer requires special vibrational motions. This transfer cannot be achieved by the low-frequency vibrational motions of alkyl groups. Copyright © 2011 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

  7. Mass Energy Equivalence Formula Must Include Rotational and Vibrational Kinetuic Energies as Well As Potential Energies

    NASA Astrophysics Data System (ADS)

    Brekke, Stewart

    2010-11-01

    Originally Einstein proposed the the mass-energy equivalence at low speeds as E=mc^2 + 1/2 mv^2. However, a mass may also be rotating and vibrating as well as moving linearly. Although small, these kinetic energies must be included in formulating a true mathematical statement of the mass-energy equivalence. Also, gravitational, electromagneic and magnetic potential energies must be included in the mass-energy equivalence mathematical statement. While the kinetic energy factors may differ in each physical situation such as types of vibrations and rotations, the basic equation for the mass- energy equivalence is therefore E = m0c^2 + 1/2m0v^2 + 1/2I2̂+ 1/2kx^2 + WG+ WE+ WM.

  8. Assessment of energy harvesting and vibration mitigation of a pendulum dynamic absorber

    NASA Astrophysics Data System (ADS)

    Kecik, Krzysztof

    2018-06-01

    The paper presents a novel system for simultaneous energy harvesting and vibration mitigation. The system consists of two main parts: an autoparametric pendulum vibration absorber and an energy harvester device. The recovered energy is from oscillation of a levitating magnet in a coil. The energy harvesting system is mounted in a pendulum structure. The system allows energy recovery from a semi-trivial solution (pendulum in rest) or/and swinging of a pendulum. The influence of harvester parameters on the system response and energy harvesting in a parametric resonance is studied in detail. The harvester device does not decrease vibration reduction effectiveness.

  9. Ultra-low-frequency vertical vibration isolator based on a two-stage beam structure for absolute gravimetry.

    PubMed

    Wang, G; Wu, K; Hu, H; Li, G; Wang, L J

    2016-10-01

    To reduce seismic and environmental vibration noise, ultra-low-frequency vertical vibration isolation systems play an important role in absolute gravimetry. For this purpose, an isolator based on a two-stage beam structure is proposed and demonstrated. The isolator has a simpler and more robust structure than the present ultra-low-frequency vertical active vibration isolators. In the system, two beams are connected to a frame using flexural pivots. The upper beam is suspended from the frame with a normal hex spring and the lower beam is suspended from the upper one using a zero-length spring. The pivot of the upper beam is not vertically above the pivot of the lower beam. With this special design, the attachment points of the zero-length spring to the beams can be moved to adjust the effective stiffness. A photoelectric detector is used to detect the angle between the two beams, and a voice coil actuator attached to the upper beam is controlled by a feedback circuit to keep the angle at a fixed value. The system can achieve a natural period of 100 s by carefully moving the attachment points of the zero-length spring to the beams and tuning the feedback parameters. The system has been used as an inertial reference in the T-1 absolute gravimeter. The experiment results demonstrate that the system has significant vibration isolation performance that holds promise in applications such as absolute gravimeters.

  10. Ultra-low-frequency vertical vibration isolator based on a two-stage beam structure for absolute gravimetry

    NASA Astrophysics Data System (ADS)

    Wang, G.; Wu, K.; Hu, H.; Li, G.; Wang, L. J.

    2016-10-01

    To reduce seismic and environmental vibration noise, ultra-low-frequency vertical vibration isolation systems play an important role in absolute gravimetry. For this purpose, an isolator based on a two-stage beam structure is proposed and demonstrated. The isolator has a simpler and more robust structure than the present ultra-low-frequency vertical active vibration isolators. In the system, two beams are connected to a frame using flexural pivots. The upper beam is suspended from the frame with a normal hex spring and the lower beam is suspended from the upper one using a zero-length spring. The pivot of the upper beam is not vertically above the pivot of the lower beam. With this special design, the attachment points of the zero-length spring to the beams can be moved to adjust the effective stiffness. A photoelectric detector is used to detect the angle between the two beams, and a voice coil actuator attached to the upper beam is controlled by a feedback circuit to keep the angle at a fixed value. The system can achieve a natural period of 100 s by carefully moving the attachment points of the zero-length spring to the beams and tuning the feedback parameters. The system has been used as an inertial reference in the T-1 absolute gravimeter. The experiment results demonstrate that the system has significant vibration isolation performance that holds promise in applications such as absolute gravimeters.

  11. Zero field reversal probability in thermally assisted magnetization reversal

    NASA Astrophysics Data System (ADS)

    Prasetya, E. B.; Utari; Purnama, B.

    2017-11-01

    This paper discussed about zero field reversal probability in thermally assisted magnetization reversal (TAMR). Appearance of reversal probability in zero field investigated through micromagnetic simulation by solving stochastic Landau-Lifshitz-Gibert (LLG). The perpendicularly anisotropy magnetic dot of 50×50×20 nm3 is considered as single cell magnetic storage of magnetic random acces memory (MRAM). Thermally assisted magnetization reversal was performed by cooling writing process from near/almost Curie point to room temperature on 20 times runs for different randomly magnetized state. The results show that the probability reversal under zero magnetic field decreased with the increase of the energy barrier. The zero-field probability switching of 55% attained for energy barrier of 60 k B T and the reversal probability become zero noted at energy barrier of 2348 k B T. The higest zero-field switching probability of 55% attained for energy barrier of 60 k B T which corespond to magnetif field of 150 Oe for switching.

  12. Energy harvesting by means of flow-induced vibrations on aerospace vehicles

    NASA Astrophysics Data System (ADS)

    Li, Daochun; Wu, Yining; Da Ronch, Andrea; Xiang, Jinwu

    2016-10-01

    This paper reviews the design, implementation, and demonstration of energy harvesting devices that exploit flow-induced vibrations as the main source of energy. Starting with a presentation of various concepts of energy harvesters that are designed to benefit from a general class of flow-induced vibrations, specific attention is then given at those technologies that may offer, today or in the near future, a potential benefit to extend the operational capabilities and to monitor critical parameters of unmanned aerial vehicles. Various phenomena characterized by flow-induced vibrations are discussed, including limit cycle oscillations of plates and wing sections, vortex-induced and galloping oscillations of bluff bodies, vortex-induced vibrations of downstream structures, and atmospheric turbulence and gusts. It was found that linear or linearized modeling approaches are commonly employed to support the design phase of energy harvesters. As a result, highly nonlinear and coupled phenomena that characterize flow-induced vibrations are neglected in the design process. The Authors encourage a shift in the current design paradigm: considering coupled nonlinear phenomena, and adequate modeling tools to support their analysis, from a design limitation to a design opportunity. Special emphasis is placed on identifying designs and implementations applicable to aircraft configurations. Application fields of flow-induced vibrations-based energy harvesters are discussed including power supply for wireless sensor networks and simultaneous energy harvest and control. A large body of work on energy harvesters is included in this review journal. Whereas most of the references claim direct applications to unmanned aerial vehicles, it is apparent that, in most of the cases presented, the working principles and characteristics of the energy harvesters are incompatible with any aerospace applications. Finally, the challenges that hold back the integration of energy harvesting

  13. Pointing and tracking control for freedom's Solar Dynamic modules and vibration control of freedom

    NASA Technical Reports Server (NTRS)

    Quinn, Roger D.; Chen, Jiunn-Liang

    1992-01-01

    A control strategy is presented for pointing particular modules of flexible multibody space structures while simultaneously attenuating structural vibrations. The application that is addressed is the planned Space Station Freedom in a growth configuration with Solar Dynamic (SD) module. A NASTRAN model of Freedom is used to demonstrate the control strategy. Two cases of SD concentrator fine-pointing controller bandwidths are studied with examples. The effect of limiting the controller motor torques to realistic baseline values is examined. SD pointing and station vibration control is accomplished during realistic disturbances due to aerodynamic drag, Shuttle docking, and Shuttle reaction control system plume impingement on SD. Gravity gradient induced torques on SD are relatively small and pseudo-steady.

  14. Design, simulation, fabrication, and characterization of MEMS vibration energy harvesters

    NASA Astrophysics Data System (ADS)

    Oxaal, John

    Energy harvesting from ambient sources has been a longtime goal for microsystem engineers. The energy available from ambient sources is substantial and could be used to power wireless micro devices, making them fully autonomous. Self-powered wireless sensors could have many applications in for autonomous monitoring of residential, commercial, industrial, geological, or biological environments. Ambient vibrations are of particular interest for energy harvesting as they are ubiquitous and have ample kinetic energy. In this work a MEMS device for vibration energy harvesting using a variable capacitor structure is presented. The nonlinear electromechanical dynamics of a gap-closing type structure is experimentally studied. Important experimental considerations such as the importance of reducing off-axis vibration during testing, characterization methods, dust contamination, and the effect of grounding on parasitic capacitance are discussed. A comprehensive physics based model is developed and validated with two different microfabricated devices. To achieve maximal power, devices with high aspect ratio electrodes and a novel two-level stopper system are designed and fabricated. The maximum achieved power from the MEMS device when driven by sinusoidal vibrations was 3.38 muW. Vibrations from HVAC air ducts, which have a primary frequency of 65 Hz and amplitude of 155 mgrms, are targeted as the vibration source and devices are designed for maximal power harvesting potential at those conditions. Harvesting from the air ducts, the devices reached 118 nW of power. When normalized to the operating conditions, the best figure of merit of the devices tested was an order of magnitude above state-of-the-art of the devices (1.24E-6).

  15. Vibration properties of and power harvested by a system of electromagnetic vibration energy harvesters that have electrical dynamics

    NASA Astrophysics Data System (ADS)

    Cooley, Christopher G.

    2017-09-01

    This study investigates the vibration and dynamic response of a system of coupled electromagnetic vibration energy harvesting devices that each consist of a proof mass, elastic structure, electromagnetic generator, and energy harvesting circuit with inductance, resistance, and capacitance. The governing equations for the coupled electromechanical system are derived using Newtonian mechanics and Kirchhoff circuit laws for an arbitrary number of these subsystems. The equations are cast in matrix operator form to expose the device's vibration properties. The device's complex-valued eigenvalues and eigenvectors are related to physical characteristics of its vibration. Because the electrical circuit has dynamics, these devices have more natural frequencies than typical electromagnetic vibration energy harvesters that have purely resistive circuits. Closed-form expressions for the steady state dynamic response and average power harvested are derived for devices with a single subsystem. Example numerical results for single and double subsystem devices show that the natural frequencies and vibration modes obtained from the eigenvalue problem agree with the resonance locations and response amplitudes obtained independently from forced response calculations. This agreement demonstrates the usefulness of solving eigenvalue problems for these devices. The average power harvested by the device differs substantially at each resonance. Devices with multiple subsystems have multiple modes where large amounts of power are harvested.

  16. Vibration energy absorption in the whole-body system of a tractor operator.

    PubMed

    Szczepaniak, Jan; Tanaś, Wojciech; Kromulski, Jacek

    2014-01-01

    Many people are exposed to whole-body vibration (WBV) in their occupational lives, especially drivers of vehicles such as tractor and trucks. The main categories of effects from WBV are perception degraded comfort interference with activities-impaired health and occurrence of motion sickness. Absorbed power is defined as the power dissipated in a mechanical system as a result of an applied force. The vibration-induced injuries or disorders in a substructure of the human system are primarily associated with the vibration power absorption distributed in that substructure. The vibration power absorbed by the exposed body is a measure that combines both the vibration hazard and the biodynamic response of the body. The article presents measurement method for determining vibration power dissipated in the human whole body system called Vibration Energy Absorption (VEA). The vibration power is calculated from the real part of the force-velocity cross-spectrum. The absorbed power in the frequency domain can be obtained from the cross-spectrum of the force and velocity. In the context of the vibration energy transferred to a seated human body, the real component reflects the energy dissipated in the biological structure per unit of time, whereas the imaginary component reflects the energy stored/released by the system. The seated human is modeled as a series/parallel 4-DOF dynamic models. After introduction of the excitation, the response in particular segments of the model can be analyzed. As an example, the vibration power dissipated in an operator has been determined as a function of the agricultural combination operating speed 1.39 - 4.16 ms(-1).

  17. Very highly excited vibrational states of LiCN using a discrete variable representation

    NASA Astrophysics Data System (ADS)

    Henderson, James R.; Tennyson, Jonathan

    Calculations are presented for the lowest 900 vibrational (J = 0) states of the LiCN floppy system for a two dimensional potential energy surface (rCN frozen). Most of these states lie well above the barrier separating the two linear isomers of the molecule and the point where the classical dynamics of the system becomes chaotic. Analysis of the wavefunctions of individual states in the high energy region shows that while most have an irregular nodal structure, a significant number of states appear regular - corresponding to solutions of standard, 'mode localized' hamiltonians. Motions corresponding in zero-order to Li-CN and Li-NC normal modes as well as free rotor states are identified. The distribution of level spacings is also studied and yields results in good agreement with those obtained by analysing nodal structures.

  18. Theory of the magnetic susceptibility including zero-point spin fluctuations of itinerant nearly ferromagnetic compounds

    NASA Astrophysics Data System (ADS)

    Konno, Rikio; Hatayama, Nobukuni; Takahashi, Yoshinori

    2018-05-01

    We have investigated the temperature dependence of the magnetic susceptibility of itinerant nearly ferromagnetic compounds based on the spin fluctuation theory. It is based on the conservation of the local spin amplitude that consists of both the thermal and the zero-point components. The linear dependence of the zero-point spin fluctuation amplitude on the inverse of magnetic susceptibility is usually assumed. The purpose of our present study is to include its higher order terms and to see their effects on the magnetic susceptibility. For the thermal amplitude, it shows T2-linear temperature dependence at low temperatures.

  19. Proposed Use of Zero Bias Diode Arrays as Thermal Electric Noise Rectifiers and Non-Thermal Energy Harvesters

    NASA Astrophysics Data System (ADS)

    Valone, Thomas F.

    2009-03-01

    The well known built-in voltage potential for some select semiconductor p-n junctions and various rectifying devices is proposed to be favorable for generating DC electricity at "zero bias" (with no DC bias voltage applied) in the presence of Johnson noise or 1/f noise which originates from the quantum vacuum (Koch et al., 1982). The 1982 Koch discovery that certain solid state devices exhibit measurable quantum noise has also recently been labeled a finding of dark energy in the lab (Beck and Mackey, 2004). Tunnel diodes are a class of rectifiers that are qualified and some have been credited with conducting only because of quantum fluctuations. Microwave diodes are also good choices since many are designed for zero bias operation. A completely passive, unamplified zero bias diode converter/detector for millimeter (GHz) waves was developed by HRL Labs in 2006 under a DARPA contract, utilizing a Sb-based "backward tunnel diode" (BTD). It is reported to be a "true zero-bias diode." It was developed for a "field radiometer" to "collect thermally radiated power" (in other words, 'night vision'). The diode array mounting allows a feed from horn antenna, which functions as a passive concentrating amplifier. An important clue is the "noise equivalent power" of 1.1 pW per root hertz and the "noise equivalent temperature difference" of 10° K, which indicate sensitivity to Johnson noise (Lynch, et al., 2006). There also have been other inventions such as "single electron transistors" that also have "the highest signal to noise ratio" near zero bias. Furthermore, "ultrasensitive" devices that convert radio frequencies have been invented that operate at outer space temperatures (3 degrees above zero point: 3° K). These devices are tiny nanotech devices which are suitable for assembly in parallel circuits (such as a 2-D array) to possibly produce zero point energy direct current electricity with significant power density (Brenning et al., 2006). Photovoltaic p-n junction

  20. Zero Thermal Noise in Resistors at Zero Temperature

    NASA Astrophysics Data System (ADS)

    Kish, Laszlo B.; Niklasson, Gunnar A.; Granqvist, Claes-Göran

    2016-06-01

    The bandwidth of transistors in logic devices approaches the quantum limit, where Johnson noise and associated error rates are supposed to be strongly enhanced. However, the related theory — asserting a temperature-independent quantum zero-point (ZP) contribution to Johnson noise, which dominates the quantum regime — is controversial and resolution of the controversy is essential to determine the real error rate and fundamental energy dissipation limits of logic gates in the quantum limit. The Callen-Welton formula (fluctuation-dissipation theorem) of voltage and current noise for a resistance is the sum of Nyquist’s classical Johnson noise equation and a quantum ZP term with a power density spectrum proportional to frequency and independent of temperature. The classical Johnson-Nyquist formula vanishes at the approach of zero temperature, but the quantum ZP term still predicts non-zero noise voltage and current. Here, we show that this noise cannot be reconciled with the Fermi-Dirac distribution, which defines the thermodynamics of electrons according to quantum-statistical physics. Consequently, Johnson noise must be nil at zero temperature, and non-zero noise found for certain experimental arrangements may be a measurement artifact, such as the one mentioned in Kleen’s uncertainty relation argument.

  1. Above Saddle-Point Regions of Order in a Sea of Chaos in the Vibrational Dynamics of KCN.

    PubMed

    Párraga, H; Arranz, F J; Benito, R M; Borondo, F

    2018-04-05

    The dynamical characteristics of a region of regular vibrational motion in the sea of chaos above the saddle point corresponding to the linear C-N-K configuration is examined in detail. To explain the origin of this regularity, the associated phase space structures were characterized using suitably defined Poincaré surfaces of section, identifying the different resonances between the stretching and bending modes, as a function of excitation energy. The corresponding topology is elucidated by means of periodic orbit analysis.

  2. Influence of combined fundamental potentials in a nonlinear vibration energy harvester

    NASA Astrophysics Data System (ADS)

    Podder, Pranay; Mallick, Dhiman; Amann, Andreas; Roy, Saibal

    2016-11-01

    Ambient mechanical vibrations have emerged as a viable energy source for low-power wireless sensor nodes aiming the upcoming era of the ‘Internet of Things’. Recently, purposefully induced dynamical nonlinearities have been exploited to widen the frequency spectrum of vibration energy harvesters. Here we investigate some critical inconsistencies between the theoretical formulation and applications of the bistable Duffing nonlinearity in vibration energy harvesting. A novel nonlinear vibration energy harvesting device with the capability to switch amidst individually tunable bistable-quadratic, monostable-quartic and bistable-quartic potentials has been designed and characterized. Our study highlights the fundamentally different large deflection behaviors of the theoretical bistable-quartic Duffing oscillator and the experimentally adapted bistable-quadratic systems, and underlines their implications in the respective spectral responses. The results suggest enhanced performance in the bistable-quartic potential in comparison to others, primarily due to lower potential barrier and higher restoring forces facilitating large amplitude inter-well motion at relatively lower accelerations.

  3. Vibrational Energy Transfer from Heme through Atomic Contacts in Proteins.

    PubMed

    Yamashita, Satoshi; Mizuno, Misao; Tran, Duy Phuoc; Dokainish, Hisham M; Kitao, Akio; Mizutani, Yasuhisa

    2018-05-10

    A pathway of vibrational energy flow in myoglobin was studied by time-resolved anti-Stokes ultraviolet resonance Raman spectroscopy combined with site-directed mutagenesis. Our previous study suggested that atomic contacts in proteins provide the dominant pathway for energy transfer while covalent bonds do not. In the present study, we directly examined the contributions of covalent bonds and atomic contacts to the pathway of vibrational energy flow by comparing the anti-Stokes resonance Raman spectra of two myoglobin mutants: one lacked a covalent bond between heme and the polypeptide chain and the other retained the intact bond. The two mutants showed no significant difference in temporal changes in the anti-Stokes Raman intensities of the tryptophan bands, implying that the dominant channel of vibrational energy transfer is not through the covalent bond but rather through van der Waals atomic contacts between heme and the protein moiety. The obtained insights contribute to our general understanding of energy transfer in the condensed phase.

  4. Quasisaddles as relevant points of the potential energy surface in the dynamics of supercooled liquids

    NASA Astrophysics Data System (ADS)

    Angelani, L.; Di Leonardo, R.; Ruocco, G.; Scala, A.; Sciortino, F.

    2002-06-01

    The supercooled dynamics of a Lennard-Jones model liquid is numerically investigated studying relevant points of the potential energy surface, i.e., the minima of the square gradient of total potential energy V. The main findings are (i) the number of negative curvatures n of these sampled points appears to extrapolate to zero at the mode coupling critical temperature Tc; (ii) the temperature behavior of n(T) has a close relationship with the temperature behavior of the diffusivity; (iii) the potential energy landscape shows a high regularity in the distances among the relevant points and in their energy location. Finally we discuss a model of the landscape, previously introduced by Madan and Keyes [J. Chem. Phys. 98, 3342 (1993)], able to reproduce the previous findings.

  5. Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

    NASA Astrophysics Data System (ADS)

    Kamath, Aditya; Vargas-Hernández, Rodrigo A.; Krems, Roman V.; Carrington, Tucker; Manzhos, Sergei

    2018-06-01

    For molecules with more than three atoms, it is difficult to fit or interpolate a potential energy surface (PES) from a small number of (usually ab initio) energies at points. Many methods have been proposed in recent decades, each claiming a set of advantages. Unfortunately, there are few comparative studies. In this paper, we compare neural networks (NNs) with Gaussian process (GP) regression. We re-fit an accurate PES of formaldehyde and compare PES errors on the entire point set used to solve the vibrational Schrödinger equation, i.e., the only error that matters in quantum dynamics calculations. We also compare the vibrational spectra computed on the underlying reference PES and the NN and GP potential surfaces. The NN and GP surfaces are constructed with exactly the same points, and the corresponding spectra are computed with the same points and the same basis. The GP fitting error is lower, and the GP spectrum is more accurate. The best NN fits to 625/1250/2500 symmetry unique potential energy points have global PES root mean square errors (RMSEs) of 6.53/2.54/0.86 cm-1, whereas the best GP surfaces have RMSE values of 3.87/1.13/0.62 cm-1, respectively. When fitting 625 symmetry unique points, the error in the first 100 vibrational levels is only 0.06 cm-1 with the best GP fit, whereas the spectrum on the best NN PES has an error of 0.22 cm-1, with respect to the spectrum computed on the reference PES. This error is reduced to about 0.01 cm-1 when fitting 2500 points with either the NN or GP. We also find that the GP surface produces a relatively accurate spectrum when obtained based on as few as 313 points.

  6. Building America Case Study: New Town Builders' Power of Zero Energy Center, Denver, Colorado (Brochure)

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

    Not Available

    New Town Builders, a builder of energy efficient homes in Denver, Colorado, offers a zero energy option for all the homes it builds. To attract a wide range of potential homebuyers to its energy efficient homes, New Town Builders created a 'Power of Zero Energy Center' linked to its model home in the Stapleton community of Denver. This case study presents New Town Builders' marketing approach, which is targeted to appeal to homebuyers' emotions rather than overwhelming homebuyers with scientific details about the technology. The exhibits in the Power of Zero Energy Center focus on reduced energy expenses for themore » homeowner, improved occupant comfort, the reputation of the builder, and the lack of sacrificing the homebuyers' desired design features to achieve zero net energy in the home. The case study also contains customer and realtor testimonials related to the effectiveness of the Center in influencing homebuyers to purchase a zero energy home.« less

  7. Optimized energy harvesting from mechanical vibrations through piezoelectric actuators, based on a synchronized switching technique

    NASA Astrophysics Data System (ADS)

    Tsampas, P.; Roditis, G.; Papadimitriou, V.; Chatzakos, P.; Gan, Tat-Hean

    2013-05-01

    Increasing demand in mobile, autonomous devices has made energy harvesting a particular point of interest. Systems that can be powered up by a few hundreds of microwatts could feature their own energy extraction module. Energy can be harvested from the environment close to the device. Particularly, the ambient mechanical vibrations conversion via piezoelectric transducers is one of the most investigated fields for energy harvesting. A technique for optimized energy harvesting using piezoelectric actuators called "Synchronized Switching Harvesting" is explored. Comparing to a typical full bridge rectifier, the proposed harvesting technique can highly improve harvesting efficiency, even in a significantly extended frequency window around the piezoelectric actuator's resonance. In this paper, the concept of design, theoretical analysis, modeling, implementation and experimental results using CEDRAT's APA 400M-MD piezoelectric actuator are presented in detail. Moreover, we suggest design guidelines for optimum selection of the storage unit in direct relation to the characteristics of the random vibrations. From a practical aspect, the harvesting unit is based on dedicated electronics that continuously sense the charge level of the actuator's piezoelectric element. When the charge is sensed, to come to a maximum, it is directed to speedily flow into a storage unit. Special care is taken so that electronics operate at low voltages consuming a very small amount of the energy stored. The final prototype developed includes the harvesting circuit implemented with miniaturized, low cost and low consumption electronics and a storage unit consisting of a super capacitors array, forming a truly self-powered system drawing energy from ambient random vibrations of a wide range of characteristics.

  8. On the Lowest Ro-Vibrational States of Protonated Methane: Experiment and Analytical Model

    NASA Astrophysics Data System (ADS)

    Schmiedt, Hanno; Jensen, Per; Asvany, Oskar; Schlemmer, Stephan

    2016-06-01

    Protonated methane, CH_5^+, is the prototype of an extremely floppy molecule. To the best of our knowledge all barriers are surmountable in the rovibrational ground state; the large amount of zero-point vibrational energy leads to large amplitude motions for many degrees of freedom. Low resolution but broad band vibrational spectroscopy [1] revealed an extremely wide range of C-H stretching vibrations. Comparison with theoretical IR spectra supported the structural motif of a CH_3 tripod and an H_2 moiety, bound to the central carbon atom by a 3c2e bond. In a more dynamic picture the five protons surround the central carbon atom without significant restrictions on the H-C-H bending or H_n-C torsional motions. The large-amplitude internal motions preclude a simple theoretical description of the type possible for more conventional molecules, such as the related spherical-top methane molecule. Recent high-resolution ro-vibrational spectra obtained in cold ion trap experiments [2] show that the observed CH_5^+ transitions belong to a very well-defined energy level scheme describing the lowest rotational and vibrational states of this enigmatic molecule. Here we analyse the experimental ground state combination differences and associate them with the motional states of CH_5^+ allowed by Fermi-Dirac statistics. A model Hamiltonian for unrestricted internal rotations in CH_5^+ yields a simple analytical expression for the energy eigenvalues, expressed in terms of new quantum numbers describing the free internal rotation. These results are compared to the experimental combination differences and the validity of the model will be discussed together with the underlying assumptions. [1] O. Asvany, P. Kumar, I. Hegemann, B. Redlich, S. Schlemmer and D. Marx, Science 309, (2005) 1219-1222 [2] O. Asvany, K.M.T. Yamada, S. Brünken, A. Potapov, S. Schlemmer, Science 347 (2015) 1346-1349

  9. Stability of flat zero-energy states at the dirty surface of a nodal superconductor

    NASA Astrophysics Data System (ADS)

    Ikegaya, Satoshi; Asano, Yasuhiro

    2017-06-01

    We discuss the stability of highly degenerate zero-energy states that appear at the surface of a nodal superconductor preserving time-reversal symmetry. The existence of such surface states is a direct consequence of the nontrivial topological numbers defined in the restricted Brillouin zones in the clean limit. In experiments, however, potential disorder is inevitable near the surface of a real superconductor, which may lift the high degeneracy at zero energy. We show that an index defined in terms of the chiral eigenvalues of the zero-energy states can be used to measure the degree of degeneracy at zero energy in the presence of potential disorder. We also discuss the relationship between the index and the topological numbers.

  10. Net Zero Energy Military Installations: A Guide to Assessment and Planning

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

    Booth, S.; Barnett, J.; Burman, K.

    2010-08-01

    The U.S. Department of Defense (DoD) recognizes the strategic importance of energy to its mission, and is working to reduce energy consumption and enhance energy self-sufficiency by drawing on local clean energy sources. A joint initiative formed between DoD and the U.S. Department of Energy (DOE) in 2008 to address military energy use led to a task force to examine the potential for net zero energy military installations, which would produce as much energy on site as they consume in buildings, facilities, and fleet vehicles. This report presents an assessment and planning process to examine military installations for net zeromore » energy potential. Net Zero Energy Installation Assessment (NZEIA) presents a systematic framework to analyze energy projects at installations while balancing other site priorities such as mission, cost, and security.« less

  11. Soft Computing Approach to Evaluate and Predict Blast-Induced Ground Vibration

    NASA Astrophysics Data System (ADS)

    Khandelwal, Manoj

    2010-05-01

    Drilling and blasting is still one of the major economical operations to excavate a rock mass. The consumption of explosive has been increased many folds in recent years. These explosives are mainly used for the exploitation of minerals in mining industry or the removal of undesirable rockmass for community development. The amount of chemical energy converted into mechanical energy to fragment and displace the rockmass is minimal. Only 20 to 30% of this explosive energy is utilized for the actual fragmentation and displacement of rockmass and rest of the energy is wasted in undesirable ill effects, like, ground vibration, air over pressure, fly rock, back break, noise, etc. Ground vibration induced due to blasting is very crucial and critical as compared to other ill effects due to involvement of public residing in the close vicinity of mining sites, regulating and ground vibration standards setting agencies together with mine owners and environmentalists and ecologists. Also, with the emphasis shifting towards eco-friendly, sustainable and geo-environmental activities, the field of ground vibration have now become an important and imperative parameter for safe and smooth running of any mining and civil project. The ground vibration is a wave motion, spreading outward from the blast like ripples spreading outwards due to impact of a stone dropped into a pond of water. As the vibration passes through the surface structures, it induces vibrations in those structures also. Sometimes, due to high ground vibration level, dwellings may get damaged and there is always confrontation between mine management and the people residing in the surroundings of the mine area. There is number of vibration predictors available suggested by different researchers. All the predictors estimate the PPV based on mainly two parameters (maximum charge used per delay and distance between blast face to monitoring point). However, few predictors considered attenuation/damping factor too. For

  12. Energy dissipation in fragmented geomaterials associated with impacting oscillators

    NASA Astrophysics Data System (ADS)

    Khudyakov, Maxim; Pasternak, Elena; Dyskin, Arcady

    2016-04-01

    In wave propagation through fragmented geomaterials forced by periodic loadings, the elements (fragments) strike against each other when passing through the neutral position (position with zero mutual rotation), quickly damping the oscillations. Essentially the impacts act as shock absorbers albeit localised at the neutral points. In order to analyse the vibrations of and wave propagation in such structures, a differential equation of a forced harmonic oscillator was investigated, where the each time the system passes through the neutral point the velocity gets reduced by multiplying it with the restitution coefficient which characterise the impact of the fragments. In forced vibrations the impact times depend on both the forced oscillations and the restitution coefficient and form an irregular sequence. Numerical solution of the differential equation was performed using Mathematica software. Along with vibration diagrams, the dependence of the energy dissipation on the ratio of the forcing frequency to the natural frequency was obtained. For small positive values of the restitution coefficient (less than 0.5), the asymmetric oscillations were found, and the phase of the forced vibrations determined the direction of the asymmetry. Also, at some values of the forcing frequencies and the restitution coefficient chaotic behaviour was found.

  13. Full-dimensional quantum calculations of the vibrational states of H5(+).

    PubMed

    Song, Hongwei; Lee, Soo-Ying; Yang, Minghui; Lu, Yunpeng

    2013-03-28

    Full-dimensional quantum calculations of the vibrational states of H5(+) have been performed on the accurate potential energy surface developed by Xie et al. [J. Chem. Phys. 122, 224307 (2005)]. The zero point energies of H5(+), H4D(+), D4H(+), and D5(+) and their ground-state geometries are presented and compared with earlier theoretical results. The first 10 low-lying excited states of H5(+) are assigned to the fundamental, overtone, and combination of the H2-H3(+) stretch, the shared proton hopping and the out-of-plane torsion. The ground-state torsional tunneling splitting, the fundamental of the photon hopping mode and the first overtone of the torsion mode are 87.3 cm(-1), 354.4 cm(-1), and 444.0 cm(-1), respectively. All of these values agree well with the diffusion Monte Carlo and multi-configuration time-dependent Hartree results where available.

  14. A resonant electromagnetic vibration energy harvester for intelligent wireless sensor systems

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

    Qiu, Jing, E-mail: jingqiu@cqu.edu.cn; Wen, Yumei; Li, Ping

    Vibration energy harvesting is now receiving more interest as a means for powering intelligent wireless sensor systems. In this paper, a resonant electromagnetic vibration energy harvester (VEH) employing double cantilever to convert low-frequency vibration energy into electrical energy is presented. The VEH is made up of two cantilever beams, a coil, and magnetic circuits. The electric output performances of the proposed electromagnetic VEH have been investigated. With the enhancement of turns number N, the optimum peak power of electromagnetic VEH increases sharply and the resonance frequency deceases gradually. When the vibration acceleration is 0.5 g, we obtain the optimum output voltagemore » and power of 9.04 V and 50.8 mW at frequency of 14.9 Hz, respectively. In a word, the prototype device was successfully developed and the experimental results exhibit a great enhancement in the output power and bandwidth compared with other traditional electromagnetic VEHs. Remarkably, the proposed resonant electromagnetic VEH have great potential for applying in intelligent wireless sensor systems.« less

  15. Theoretical study on the dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides

    NASA Astrophysics Data System (ADS)

    Cheng, Li; Shen, Zuochun; Lu, Jianye; Gao, Huide; Lü, Zhiwei

    2005-11-01

    Dissociation energies, ionization potentials and electron affinities of three perfluoroalkyl iodides, CF 3I, C 2F 5I, and i-C 3F 7I are calculated accurately with B3LYP, MP n ( n = 2-4), QCISD, QCISD(T), CCSD, and CCSD(T) methods. Calculations are performed by using large-core correlation-consistent pseudopotential basis set (SDB-aug-cc-pVTZ) for iodine atom. In all energy calculations, the zero point vibration energy is corrected. And the basis set superposition error is corrected by counterpoise method in the calculation of dissociation energy. Theoretical results are compared with the experimental values.

  16. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer.

    PubMed

    Tiwari, Vivek; Jonas, David M

    2018-02-28

    Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

  17. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. II. 1D spectra for a dimer

    NASA Astrophysics Data System (ADS)

    Tiwari, Vivek; Jonas, David M.

    2018-02-01

    Vibrational-electronic resonance in photosynthetic pigment-protein complexes invalidates Förster's adiabatic framework for interpreting spectra and energy transfer, thus complicating determination of how the surrounding protein affects pigment properties. This paper considers the combined effects of vibrational-electronic resonance and inhomogeneous variations in the electronic excitation energies of pigments at different sites on absorption, emission, circular dichroism, and hole-burning spectra for a non-degenerate homodimer. The non-degenerate homodimer has identical pigments in different sites that generate differences in electronic energies, with parameters loosely based on bacteriochlorophyll a pigments in the Fenna-Matthews-Olson antenna protein. To explain the intensity borrowing, the excited state vibrational-electronic eigenvectors are discussed in terms of the vibrational basis localized on the individual pigments, as well as the correlated/anti-correlated vibrational basis delocalized over both pigments. Compared to those in the isolated pigment, vibrational satellites for the correlated vibration have the same frequency and precisely a factor of 2 intensity reduction through vibrational delocalization in both absorption and emission. Vibrational satellites for anti-correlated vibrations have their relaxed emission intensity reduced by over a factor 2 through vibrational and excitonic delocalization. In absorption, anti-correlated vibrational satellites borrow excitonic intensity but can be broadened away by the combination of vibronic resonance and site inhomogeneity; in parallel, their vibronically resonant excitonic partners are also broadened away. These considerations are consistent with photosynthetic antenna hole-burning spectra, where sharp vibrational and excitonic satellites are absent. Vibrational-excitonic resonance barely alters the inhomogeneously broadened linear absorption, emission, and circular dichroism spectra from those for a

  18. Energy transfer of highly vibrationally excited naphthalene: collisions with CHF3, CF4, and Kr.

    PubMed

    Chen Hsu, Hsu; Tsai, Ming-Tsang; Dyakov, Yuri A; Ni, Chi-Kung

    2011-08-07

    Energy transfer of highly vibrationally excited naphthalene in the triplet state in collisions with CHF(3), CF(4), and Kr was studied using a crossed-beam apparatus along with time-sliced velocity map ion imaging techniques. Highly vibrationally excited naphthalene (2.0 eV vibrational energy) was formed via the rapid intersystem crossing of naphthalene initially excited to the S(2) state by 266 nm photons. The shapes of the collisional energy-transfer probability density functions were measured directly from the scattering results of highly vibrationally excited naphthalene. In comparison to Kr atoms, the energy transfer in collisions between CHF(3) and naphthalene shows more forward scatterings, larger cross section for vibrational to translational (V → T) energy transfer, smaller cross section for translational to vibrational and rotational (T → VR) energy transfer, and more energy transferred from vibration to translation, especially in the range -ΔE(d) = -100 to -800 cm(-1). On the other hand, the difference of energy transfer properties between collisional partners Kr and CF(4) is small. The enhancement of the V → T energy transfer in collisions with CHF(3) is attributed to the large attractive interaction between naphthalene and CHF(3) (1-3 kcal/mol).

  19. Application of nonlinear magnetic vibro-impact vibration suppressor and energy harvester

    NASA Astrophysics Data System (ADS)

    Afsharfard, Aref

    2018-01-01

    In the present study, application of a single unit vibro-impact system is improved. For this reason, in the so-called "magnetic impact damper" the impact mass is replaced by a permanent magnet, which moves in coil of gap enclosure. In the magnetic impact damper, wasting energy during inelastic contacts of masses and converting energy into electrical energy during the mass movement inside the coil, leads to suppress undesired vibrations. In this study it is shown that the magnetic impact dampers are not only good vibration suppressors but also they can harvest electrical energy. Effect of changing the main parameters of this system including gap size, load resistance and electromagnetic coupling coefficient is studied on the vibratory and energy behavior of the magnetic impact dampers. Finally using several user oriented charts, it is shown that energy-based and vibration-based design considerations can effectively improve application of the discussed vibro-impact system.

  20. Energy Use Consequences of Ventilating a Net-Zero Energy House

    PubMed Central

    Ng, Lisa C.; Payne, W. Vance

    2016-01-01

    A Net-Zero Energy Residential Test Facility (NZERTF) has been constructed at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to demonstrate that a home similar in size, aesthetics, and amenities to those in the surrounding communities can achieve net-zero energy use over the course of a year while meeting the average electricity and water use needs of a family of four in the United States. The facility incorporates renewable energy and energy efficient technologies, including an air-to-air heat pump system, a solar photovoltaic system, a solar thermal domestic hot water system, and a heat recovery ventilation system sized to meet American Society of Heating, Refrigeration, and Air-Conditioning Engineers (ASHRAE) Standard 62.2-2010 ventilation requirements. The largest energy end use within the home was space conditioning, which included heat loss through the building envelope, ventilation air supplied by the heat recovery ventilator (HRV), and internal loads. While HRVs are often described as being able to save energy when compared to ventilating without heat recovery, there have been no studies using a full year of measured data that determine the thermal load and energy impacts of HRV-based ventilation on the central heating and cooling system. Over the course of a year, continuous operation of the HRV at the NZERTF resulted in an annual savings of 7 % in heat pump energy use compared with the hypothetical case of ventilating without heat recovery. The heat pump electrical use varied from an increase of 5 % in the cooling months to 36 % savings in the heating months compared with ventilation without heat recovery. The increase in the cooling months occurred when the outdoor temperature was lower than the indoor temperature, during which the availability of an economizer mode would have been beneficial. Nevertheless, the fan energy required to operate the selected HRV at the NZERTF paid for itself in the heat pump energy saved

  1. Energy Use Consequences of Ventilating a Net-Zero Energy House.

    PubMed

    Ng, Lisa C; Payne, W Vance

    2016-03-05

    A Net-Zero Energy Residential Test Facility (NZERTF) has been constructed at the National Institute of Standards and Technology (NIST) in Gaithersburg, Maryland to demonstrate that a home similar in size, aesthetics, and amenities to those in the surrounding communities can achieve net-zero energy use over the course of a year while meeting the average electricity and water use needs of a family of four in the United States. The facility incorporates renewable energy and energy efficient technologies, including an air-to-air heat pump system, a solar photovoltaic system, a solar thermal domestic hot water system, and a heat recovery ventilation system sized to meet American Society of Heating, Refrigeration, and Air-Conditioning Engineers (ASHRAE) Standard 62.2-2010 ventilation requirements. The largest energy end use within the home was space conditioning, which included heat loss through the building envelope, ventilation air supplied by the heat recovery ventilator (HRV), and internal loads. While HRVs are often described as being able to save energy when compared to ventilating without heat recovery, there have been no studies using a full year of measured data that determine the thermal load and energy impacts of HRV-based ventilation on the central heating and cooling system. Over the course of a year, continuous operation of the HRV at the NZERTF resulted in an annual savings of 7 % in heat pump energy use compared with the hypothetical case of ventilating without heat recovery. The heat pump electrical use varied from an increase of 5 % in the cooling months to 36 % savings in the heating months compared with ventilation without heat recovery. The increase in the cooling months occurred when the outdoor temperature was lower than the indoor temperature, during which the availability of an economizer mode would have been beneficial. Nevertheless, the fan energy required to operate the selected HRV at the NZERTF paid for itself in the heat pump energy saved

  2. Vibration energy absorption (VEA) in human fingers-hand-arm system.

    PubMed

    Dong, R G; Schopper, A W; McDowell, T W; Welcome, D E; Wu, J Z; Smutz, W P; Warren, C; Rakheja, S

    2004-07-01

    A methodology for measuring the vibration energy absorbed into the fingers and the palm exposed to vibration is proposed to study the distribution of the vibration energy absorption (VEA) in the fingers-hand-arm system and to explore its potential association with vibration-induced white finger (VWF). The study involved 12 adult male subjects, constant-velocity sinusoidal excitations at 10 different discrete frequencies in the range of 16-1000 Hz, and four different hand-handle coupling conditions (finger pull-only, hand grip-only, palm push-only, and combined grip and push). The results of the study suggest that the VEA into the fingers is considerably less than that into the palm at low frequencies (< or = 25 Hz). They are, however, comparable under the excitations in the 250-1000 Hz frequency range. The finger VEA at high frequencies (> or = 100 Hz) is practically independent of the hand-handle coupling condition. The coupling conditions affect the VEA into the fingers and the palm very differently. The finger VEA results suggest that the ISO standardized frequency weighting (ISO 5349-1, 2001) may underestimate the effect of high frequency vibration on vibration-induced finger disorders. The proposed method may provide new opportunities to examine VEA and its association with VWF and other types of vibration-induced disorders in the hand-arm system.

  3. Magnetostrictive Vibration Damper and Energy Harvester for Rotating Machinery

    NASA Technical Reports Server (NTRS)

    Deng, Zhangxian; Asnani, Vivake M.; Dapino, Marcelo J.

    2015-01-01

    Vibrations generated by machine driveline components can cause excessive noise and structural damage. Magnetostrictive materials, including Galfenol (iron-gallium alloys) and Terfenol-D (terbium-iron-dysprosium alloys), are able to convert mechanical energy to magnetic energy. A magnetostrictive vibration ring is proposed, which generates electrical energy and dampens vibration, when installed in a machine driveline. A 2D axisymmetric finite element (FE) model incorporating magnetic, mechanical, and electrical dynamics is constructed in COMSOL Multiphysics. Based on the model, a parametric study considering magnetostrictive material geometry, pickup coil size, bias magnet strength, flux path design, and electrical load is conducted to maximize loss factor and average electrical output power. By connecting various resistive loads to the pickup coil, the maximum loss factors for Galfenol and Terfenol-D due to electrical energy loss are identified as 0.14 and 0.34, respectively. The maximum average electrical output power for Galfenol and Terfenol-D is 0.21 W and 0.58 W, respectively. The loss factors for Galfenol and Terfenol-D are increased to 0.59 and 1.83, respectively, by using an L-C resonant circuit.

  4. Monitoring Bridge Dynamic Deformation in Vibration by Digital Photography

    NASA Astrophysics Data System (ADS)

    Yu, Chengxin; Zhang, Guojian; Liu, Xiaodong; Fan, Li; Hai, Hua

    2018-01-01

    This study adopts digital photography to monitor bridge dynamic deformation in vibration. Digital photography in this study is based on PST-TBPM (photographing scale transformation-time baseline parallax method). Firstly, we monitor the bridge in static as a zero image. Then, we continuously monitor the bridge in vibration as the successive images. Based on the reference points on each image, PST-TBPM is used to calculate the images to obtain the dynamic deformation values of these deformation points. Results show that the average measurement accuracies are 0.685 pixels (0.51mm) and 0.635 pixels (0.47mm) in X and Z direction, respectively. The maximal deformations in X and Z direction of the bridge are 4.53 pixels and 5.21 pixels, respectively. PST-TBPM is valid in solving the problem that the photographing direction is not perpendicular to the bridge. Digital photography in this study can be used to assess bridge health through monitoring the dynamic deformation of a bridge in vibration. The deformation trend curves also can warn the possible dangers over time.

  5. Vibrational energy flow controls internal conversion in a transition metal complex.

    PubMed

    Hedley, Gordon J; Ruseckas, Arvydas; Samuel, Ifor D W

    2010-09-02

    Internal conversion (IC) between excited electronic states is a fundamental photophysical process that is important for understanding protection from UV radiation, energy transfer pathways and electron injection in artificial photosynthetic systems and organic solar cells. We have studied IC between three singlet MLCT states in an iridium complex using femtosecond fluorescence spectroscopy. Very fast IC with a time constant of <20 fs is observed from the highest state and a much slower relaxation to the lowest energy singlet state on a 70 fs time scale. The abrupt slowdown of the relaxation rate occurs when there is >0.6 eV of vibrational energy stored in the complex that has to be dissipated by intramolecular vibrational redistribution before further IC to the lower energy states can occur. These results show that the ability to dissipate vibrational energy can control the relaxation process in this class of materials.

  6. The development of two Broadband Vibration Energy Harvesters (BVEH) with adaptive conversion electronics

    NASA Astrophysics Data System (ADS)

    Clingman, Dan J.; Thiesen, Jack

    2017-04-01

    Historically, piezoelectric vibration energy harvesters have been limited to operation at a single, structurally resonant frequency. A piezoceramic energy harvester, such as a bimorph beam, operating at structural resonance exchanges energy between dynamic and strain regimes. This energy exchange increases the coupling between piezoceramic deformation and electrical charge generation. Two BVEH mechanisms are presented that exploit strain energy management to reduce inertial forces needed to deform the piezoceramic, thus increasing the coupling between structural and electrical energy conversion over a broadband vibration spectrum. Broadband vibration excitation produces a non-sinusoidal electrical wave form from the BVEH device. An adaptive energy conversion circuit was developed that exploits a buck converter to capture the complex waveform energy in a form easily used by standard electrical components.

  7. Energy Harvesting Devices Utilizing Resonance Vibration of Piezoelectric Buzzer

    NASA Astrophysics Data System (ADS)

    Ogawa, Toshio; Sugisawa, Ryosuke; Sakurada, Yuta; Aoshima, Hiroshi; Hikida, Masahito; Akaishi, Hiroshi

    2013-09-01

    A piezoelectric buzzer for energy harvesting was investigated. Although an external force was added to a buzzer, a lead zirconate titanate (PZT) unimorph in the buzzer, the ceramic disc diameter, thickness, and capacitance of which were respectively 14 mm, 0.2 mm, and 10 nF, generated resonance vibration. As a result, alternating voltages of around 30 V and a frequency of 5 kHz were observed. When the generated voltages were applied to a LED lamp, new devices such as a “night-view footwear” and a “piezo-walker” were developed. It was confirmed that the piezo-buzzer for energy harvesting utilizing resonance vibration is an effective tool for obtaining clean energy.

  8. Ab Initio Potential Energy Surfaces and the Calculation of Accurate Vibrational Frequencies

    NASA Technical Reports Server (NTRS)

    Lee, Timothy J.; Dateo, Christopher E.; Martin, Jan M. L.; Taylor, Peter R.; Langhoff, Stephen R. (Technical Monitor)

    1995-01-01

    Due to advances in quantum mechanical methods over the last few years, it is now possible to determine ab initio potential energy surfaces in which fundamental vibrational frequencies are accurate to within plus or minus 8 cm(exp -1) on average, and molecular bond distances are accurate to within plus or minus 0.001-0.003 Angstroms, depending on the nature of the bond. That is, the potential energy surfaces have not been scaled or empirically adjusted in any way, showing that theoretical methods have progressed to the point of being useful in analyzing spectra that are not from a tightly controlled laboratory environment, such as vibrational spectra from the interstellar medium. Some recent examples demonstrating this accuracy will be presented and discussed. These include the HNO, CH4, C2H4, and ClCN molecules. The HNO molecule is interesting due to the very large H-N anharmonicity, while ClCN has a very large Fermi resonance. The ab initio studies for the CH4 and C2H4 molecules present the first accurate full quartic force fields of any kind (i.e., whether theoretical or empirical) for a five-atom and six-atom system, respectively.

  9. Army Net Zero: Energy Roadmap and Program Summary, Fiscal Year 2013 (Brochure)

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

    Not Available

    The U.S. Army (Army) partnered with the National Renewable Energy Laboratory (NREL) and the U.S. Army Corps of Engineers to assess opportunities for increasing energy security through improved energy efficiency and optimized renewable energy strategies at nine installations across the Army's portfolio. Referred to as Net Zero Energy Installations (NZEIs), these projects demonstrate and validate energy efficiency and renewable energy technologies with approaches that can be replicated across DOD and other Federal agencies, setting the stage for broad market adoption. This report summarizes the results of the energy project roadmaps developed by NREL, shows the progress each installation could makemore » in achieving Net Zero Energy by 2020, and presents lessons learned and unique challenges from each installation.« less

  10. New Whole-House Solutions Case Study: New Town Builders' Power of Zero Energy Center - Denver, Colorado

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

    None

    New Town Builders, a builder of energy efficient homes in Denver, Colorado, offers a zero energy option for all the homes it builds. To attract a wide range of potential homebuyers to its energy efficient homes, New Town Builders created a "Power of Zero Energy Center" linked to its model home in the Stapleton community. This case study presents New Town Builders' marketing approach, which is targeted to appeal to homebuyers' emotions rather than overwhelming homebuyers with scientific details about the technology. The exhibits in the Power of Zero Energy Center focus on reduced energy expenses for the homeowner, improvedmore » occupant comfort, the reputation of the builder, and the lack of sacrificing the homebuyers' desired design features to achieve zero net energy in the home. This case study also contains customer and realtor testimonials related to the effectiveness of the Center in influencing homebuyers to purchase a zero energy home.« less

  11. Low-frequency meandering piezoelectric vibration energy harvester.

    PubMed

    Berdy, David F; Srisungsitthisunti, Pornsak; Jung, Byunghoo; Xu, Xianfan; Rhoads, Jeffrey F; Peroulis, Dimitrios

    2012-05-01

    The design, fabrication, and characterization of a novel low-frequency meandering piezoelectric vibration energy harvester is presented. The energy harvester is designed for sensor node applications where the node targets a width-to-length aspect ratio close to 1:1 while simultaneously achieving a low resonant frequency. The measured power output and normalized power density are 118 μW and 5.02 μW/mm(3)/g(2), respectively, when excited by an acceleration magnitude of 0.2 g at 49.7 Hz. The energy harvester consists of a laser-machined meandering PZT bimorph. Two methods, strain-matched electrode (SME) and strain-matched polarization (SMP), are utilized to mitigate the voltage cancellation caused by having both positive and negative strains in the piezoelectric layer during operation at the meander's first resonant frequency. We have performed finite element analysis and experimentally demonstrated a prototype harvester with a footprint of 27 x 23 mm and a height of 6.5 mm including the tip mass. The device achieves a low resonant frequency while maintaining a form factor suitable for sensor node applications. The meandering design enables energy harvesters to harvest energy from vibration sources with frequencies less than 100 Hz within a compact footprint.

  12. Vibrational energy flow in photoactive yellow protein revealed by infrared pump-visible probe spectroscopy.

    PubMed

    Nakamura, Ryosuke; Hamada, Norio

    2015-05-14

    Vibrational energy flow in the electronic ground state of photoactive yellow protein (PYP) is studied by ultrafast infrared (IR) pump-visible probe spectroscopy. Vibrational modes of the chromophore and the surrounding protein are excited with a femtosecond IR pump pulse, and the subsequent vibrational dynamics in the chromophore are selectively probed with a visible probe pulse through changes in the absorption spectrum of the chromophore. We thus obtain the vibrational energy flow with four characteristic time constants. The vibrational excitation with an IR pulse at 1340, 1420, 1500, or 1670 cm(-1) results in ultrafast intramolecular vibrational redistribution (IVR) with a time constant of 0.2 ps. The vibrational modes excited through the IVR process relax to the initial ground state with a time constant of 6-8 ps in parallel with vibrational cooling with a time constant of 14 ps. In addition, upon excitation with an IR pulse at 1670 cm(-1), we observe the energy flow from the protein backbone to the chromophore that occurs with a time constant of 4.2 ps.

  13. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer

    NASA Astrophysics Data System (ADS)

    Tiwari, Vivek; Peters, William K.; Jonas, David M.

    2017-10-01

    Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

  14. Electronic energy transfer through non-adiabatic vibrational-electronic resonance. I. Theory for a dimer.

    PubMed

    Tiwari, Vivek; Peters, William K; Jonas, David M

    2017-10-21

    Non-adiabatic vibrational-electronic resonance in the excited electronic states of natural photosynthetic antennas drastically alters the adiabatic framework, in which electronic energy transfer has been conventionally studied, and suggests the possibility of exploiting non-adiabatic dynamics for directed energy transfer. Here, a generalized dimer model incorporates asymmetries between pigments, coupling to the environment, and the doubly excited state relevant for nonlinear spectroscopy. For this generalized dimer model, the vibrational tuning vector that drives energy transfer is derived and connected to decoherence between singly excited states. A correlation vector is connected to decoherence between the ground state and the doubly excited state. Optical decoherence between the ground and singly excited states involves linear combinations of the correlation and tuning vectors. Excitonic coupling modifies the tuning vector. The correlation and tuning vectors are not always orthogonal, and both can be asymmetric under pigment exchange, which affects energy transfer. For equal pigment vibrational frequencies, the nonadiabatic tuning vector becomes an anti-correlated delocalized linear combination of intramolecular vibrations of the two pigments, and the nonadiabatic energy transfer dynamics become separable. With exchange symmetry, the correlation and tuning vectors become delocalized intramolecular vibrations that are symmetric and antisymmetric under pigment exchange. Diabatic criteria for vibrational-excitonic resonance demonstrate that anti-correlated vibrations increase the range and speed of vibronically resonant energy transfer (the Golden Rule rate is a factor of 2 faster). A partial trace analysis shows that vibronic decoherence for a vibrational-excitonic resonance between two excitons is slower than their purely excitonic decoherence.

  15. 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.

  16. DOE Zero Energy Ready Home Case Study: Greenhill Contracting, Inc., Hickory Ridge

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

    Pacific Northwest National Laboratory

    Greenhill Contracting built this 3,912-ft2 house in Gardiner, New York, to the high-performance criteria of the DOE Zero Energy Ready Home (ZERH) program. A highly efficient air-source heat pump heats and cools the home’s interior, while the roof-mounted photovoltaic system offsets electricity usage to cut energy bills to nearly zero. Many months the home owners see a credit on their utility bill.

  17. Vibrational energy transfer from photoexcited carbon nanotubes to proteins observed by coherent phonon spectroscopy

    NASA Astrophysics Data System (ADS)

    Nakayama, Tomohito; Yoshizawa, Shunsuke; Hirano, Atsushi; Tanaka, Takeshi; Shiraki, Kentaro; Hase, Muneaki

    2017-12-01

    Vibrational energy transfer from photoexcited single-wall carbon nanotubes (SWCNTs) to coupled proteins is a key to engineering thermally induced biological reactions, for example, in photothermal therapy. Here, we explored vibrational energy transfer from photoexcited SWCNTs to different adsorbed biological materials by means of a femtosecond pump-probe technique. We show that the vibrational relaxation time of the radial breathing modes in SWCNTs depends significantly on the structure of the coupled materials, that is, proteins or biopolymers, indicating that the vibrational energy transfer is governed by overlapping of the phonon densities of states of the SWCNTs and coupled materials.

  18. Energy absorption of seated occupants exposed to horizontal vibration and role of back support condition.

    PubMed

    Rakheja, Subhash; Mandapuram, Santosh; Dong, Ren G

    2008-12-01

    Absorbed power characteristics of seated human subjects under fore-aft (x-axis) and lateral (y-axis) vibration are investigated through measurements of dynamic interactions at the two driving-points formed by the body and the seat pan, and upper body and the backrest. The experiments involved: (i) three back support conditions (no back support, and back supported against a vertical and an inclined backrest); (ii) three seat pan heights (425, 390 and 350 mm); and three magnitudes (0.25, 0.5 and 1.0 m/s2 rms acceleration) of band limited random excitations in 0.5-10 Hz frequency range, applied independently along the x- and y- axes. The force responses, measured at the seat pan and the backrest are applied to characterize total energy transfer reflected on the seat pan and the backrest. The mean responses suggest strong contributions due to back support, and direction and magnitude of vibration. In the absence of a back support, the seat pan responses dominated in lower frequency bands centered at 0.63 and 1.25 Hz under both directions of motion. Most significant interactions of the upper body against the back support was observed under fore-aft vibration. The addition of back support caused the seat pan response to converge to a single primary peak near a higher frequency of 4 Hz under x- axis, with only little effect on the y-axis responses. The back support serves as an additional source of vibration to the occupant and an important constraint to limit the fore-aft movement of the upper body and thus relatively higher energy transfer under. The mean responses were further explored to examine the Wd frequency-weighting used for assessing exposure to horizontal vibration. The results show that the current weighting is suited for assessing the vibration exposure of human subjects seated only without a back support.

  19. A review on energy harvesting approaches for renewable energies from ambient vibrations and acoustic waves using piezoelectricity

    NASA Astrophysics Data System (ADS)

    Ahmed, Riaz; Mir, Fariha; Banerjee, Sourav

    2017-08-01

    The principal objective of this article is to categorically review and compare the state of the art vibration based energy harvesting approaches. To evaluate the contemporary methodologies with respect to their physics, average power output and operational frequencies, systematically divided and easy readable tables are presented followed by the description of the energy harvesting methods. Energy harvesting is the process of obtaining electrical energy from the surrounding vibratory mechanical systems through an energy conversion method using smart structures, like, piezoelectric, electrostatic materials. Recent advancements in low power electronic gadgets, micro electro mechanical systems, and wireless sensors have significantly increased local power demand. In order to circumvent the energy demand; to allow limitless power supply, and to avoid chemical waste from conventional batteries, low power local energy harvesters are proposed for harvesting energy from different ambient energy sources. Piezoelectric materials have received tremendous interest in energy harvesting technology due to its unique ability to capitalize the ambient vibrations to generate electric potential. Their crystalline configuration allows the material to convert mechanical strain energy into electrical potential, and vice versa. This article discusses the various approaches in vibration based energy scavenging where piezoelectric materials are employed as the energy conversion medium.

  20. Low-temperature vibrational dynamics of fused silica and binary silicate glasses

    NASA Astrophysics Data System (ADS)

    Cai, Ling; Shi, Ying; Hrdina, Ken; Moore, Lisa; Wu, Jingshi; Daemen, Luke L.; Cheng, Yongqiang

    2018-02-01

    Inelastic neutron scattering was used to study the vibrational dynamics of fused silica and its mixed binary glasses that were doped with either TiO2 or K2O . The energy transfer was measured from zero to 180 meV where the so-called Boson peaks (BP) at low energy and molecular vibrations at high energy are included. Although most of the vibrational spectra at the high energy resemble those reported in earlier literature, a defect-mode-like peak is observed for the doped binary systems near 120 meV . At very low temperature, the BP intensity increases rapidly with temperature and then, at higher temperature, the peak intensity decreases. As a result, a maximum is observed in the temperature dependence of the BP intensity. This maximum was shown in all four samples, but the pure SiO2 sample shows the highest intensity peak and the lowest temperature for peak position. Broadband energy spectra reveal a shift of intensity from BP to the more localized modes at higher energy. Temperature evolution of BP and its relationship with heat conduction and thermal expansion are discussed.

  1. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

    NASA Astrophysics Data System (ADS)

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.; Burin, Alexander L.

    2016-07-01

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to the atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.

  2. Time-varying output performances of piezoelectric vibration energy harvesting under nonstationary random vibrations

    NASA Astrophysics Data System (ADS)

    Yoon, Heonjun; Kim, Miso; Park, Choon-Su; Youn, Byeng D.

    2018-01-01

    Piezoelectric vibration energy harvesting (PVEH) has received much attention as a potential solution that could ultimately realize self-powered wireless sensor networks. Since most ambient vibrations in nature are inherently random and nonstationary, the output performances of PVEH devices also randomly change with time. However, little attention has been paid to investigating the randomly time-varying electroelastic behaviors of PVEH systems both analytically and experimentally. The objective of this study is thus to make a step forward towards a deep understanding of the time-varying performances of PVEH devices under nonstationary random vibrations. Two typical cases of nonstationary random vibration signals are considered: (1) randomly-varying amplitude (amplitude modulation; AM) and (2) randomly-varying amplitude with randomly-varying instantaneous frequency (amplitude and frequency modulation; AM-FM). In both cases, this study pursues well-balanced correlations of analytical predictions and experimental observations to deduce the relationships between the time-varying output performances of the PVEH device and two primary input parameters, such as a central frequency and an external electrical resistance. We introduce three correlation metrics to quantitatively compare analytical prediction and experimental observation, including the normalized root mean square error, the correlation coefficient, and the weighted integrated factor. Analytical predictions are in an excellent agreement with experimental observations both mechanically and electrically. This study provides insightful guidelines for designing PVEH devices to reliably generate electric power under nonstationary random vibrations.

  3. Threshold-adaptive canny operator based on cross-zero points

    NASA Astrophysics Data System (ADS)

    Liu, Boqi; Zhang, Xiuhua; Hong, Hanyu

    2018-03-01

    Canny edge detection[1] is a technique to extract useful structural information from different vision objects and dramatically reduce the amount of data to be processed. It has been widely applied in various computer vision systems. There are two thresholds have to be settled before the edge is segregated from background. Usually, by the experience of developers, two static values are set as the thresholds[2]. In this paper, a novel automatic thresholding method is proposed. The relation between the thresholds and Cross-zero Points is analyzed, and an interpolation function is deduced to determine the thresholds. Comprehensive experimental results demonstrate the effectiveness of proposed method and advantageous for stable edge detection at changing illumination.

  4. 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.

  5. Optimal design of a beam-based dynamic vibration absorber using fixed-points theory

    NASA Astrophysics Data System (ADS)

    Hua, Yingyu; Wong, Waion; Cheng, Li

    2018-05-01

    The addition of a dynamic vibration absorber (DVA) to a vibrating structure could provide an economic solution for vibration suppressions if the absorber is properly designed and located onto the structure. A common design of the DVA is a sprung mass because of its simple structure and low cost. However, the vibration suppression performance of this kind of DVA is limited by the ratio between the absorber mass and the mass of the primary structure. In this paper, a beam-based DVA (beam DVA) is proposed and optimized for minimizing the resonant vibration of a general structure. The vibration suppression performance of the proposed beam DVA depends on the mass ratio, the flexural rigidity and length of the beam. In comparison with the traditional sprung mass DVA, the proposed beam DVA shows more flexibility in vibration control design because it has more design parameters. With proper design, the beam DVA's vibration suppression capability can outperform that of the traditional DVA under the same mass constraint. The general approach is illustrated using a benchmark cantilever beam as an example. The receptance theory is introduced to model the compound system consisting of the host beam and the attached beam-based DVA. The model is validated through comparisons with the results from Abaqus as well as the Transfer Matrix method (TMM) method. Fixed-points theory is then employed to derive the analytical expressions for the optimum tuning ratio and damping ratio of the proposed beam absorber. A design guideline is then presented to choose the parameters of the beam absorber. Comparisons are finally presented between the beam absorber and the traditional DVA in terms of the vibration suppression effect. It is shown that the proposed beam absorber can outperform the traditional DVA by following this proposed guideline.

  6. 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.

  7. Wideband, low-frequency springless vibration energy harvesters: part I

    NASA Astrophysics Data System (ADS)

    Bendame, Mohamed; Abdel-Rahman, Eihab; Soliman, Mostafa

    2016-11-01

    We present a novel architecture for wideband and low-frequency vibration energy harvesting (VEH). Springless vibration energy harvesters (SVEH) employ impact oscillators as energy harvesting elements. A seismic mass moves along a linear guide limited by stoppers at both ends of the track. An electromagnetic transducer converts the kinetic energy captured by the mass into electrical energy. Experiments using prototypes of the horizontal SVEH demonstrated low frequency harvesting (<20 Hz), wideband harvesting (up to 6.0 Hz), and an optimal rectified output power of P  =  12 mW for a base acceleration amplitude of 0.5 g. A model of the electromagnetic SVEH was developed and validated experimentally. A figure of merit was defined to quantify realizable output power in linear and nonlinear VEHs. Comparison using this figure of merit shows that electromagnetic SVEHs outperform their linear counterparts by 92%-232% for acceleration amplitudes in the range of 0.4-0.6 g.

  8. Zero Energy Schools: The Challenges

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

    Torcellini, Paul A

    School buildings have a lot of potential to achieve zero energy (ZE) in new construction as well as in retrofits. There are many examples of schools operating at ZE, and many technical resources available to guide school districts and their design and construction teams through the process. When school districts embark on the path to ZE, however, they often confront challenges related to processes and a perception that ZE buildings require 'new,' unconventional, and expensive technologies, materials, or equipment. Here are some of the challenges school districts and their design and construction teams commonly encounter, and the solutions they usemore » to overcome them.« less

  9. Mechanism of vibrational energy dissipation of free OH groups at the air-water interface.

    PubMed

    Hsieh, Cho-Shuen; Campen, R Kramer; Okuno, Masanari; Backus, Ellen H G; Nagata, Yuki; Bonn, Mischa

    2013-11-19

    Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air-water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air-H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces.

  10. MEMS for vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Li, Lin; Zhang, Yangjian; San, Haisheng; Guo, Yinbiao; Chen, Xuyuan

    2008-03-01

    In this paper, a capacitive vibration-to-electrical energy harvester was designed. An integrated process flow for fabricating the designed capacitive harvester is presented. For overcoming the disadvantage of depending on external power source in capacitive energy harvester, two parallel electrodes with different work functions are used as the two electrodes of the capacitor to generate a build-in voltage for initially charging the capacitor. The device is a sandwich structure of silicon layer in two glass layers with area of about 1 cm2. The silicon structure is fabricated by using silicon-on-insulator (SOI) wafer. The glass wafers are anodic bonded on to both sides of the SOI wafer to create a vacuum sealed package.

  11. Establishing a Common Definition for Zero Energy Buildings: Time to Move the Market

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

    Peterson, Kent; Torcellini, Paul; Taylor, Cody

    To change the current paradigm from buildings being consumers of energy to producers of energy requires a common language to facilitate market transformation. Common definitions help create market movement by sharing concepts across market actors. While the term 'zero energy buildings' has been in the marketplace for over 20 years, no common definition had been established. US DOE, last year, embarked on a process to evaluate current definitions and solicit industry input to formulate a common definition and nomenclature for zero energy buildings. This definition uses commonly available site measurements and national conversion factors to define zero energy buildings onmore » a source energy basis for a variety of boundary conditions including building, portfolio, campus, and community. Issues addressed include multiple fuel types, cogeneration, and renewable energy certificates. This paper describes the process used to arrive at the definition, looks at methods of calculating site to source energy conversions, and how boundary decisions affect a robust and stable definition that can be used to direct programs and policies for many years to come. This stability is critical to move building investments towards buildings that produce as much energy as they consume.« less

  12. Design and Implementation of a Digital Controller for a Vibration Isolation and Vernier Pointing System

    NASA Technical Reports Server (NTRS)

    Neff, Daniel J.; Britcher, Colin P.

    1996-01-01

    This paper discusses the recommissioning of the Annular Suspension and Pointing System (ASPS), originally developed in the mid 1970's for pointing and vibration isolation of space experiments. The hardware was developed for NASA Langley Research Center by Sperry Flight Systems (now Honeywell Satellite Systems), was delivered to NASA in 1983. Recently, the hardware was loaned to Old Dominion University (ODU). The ASPS includes coarse gimbal assemblies and a Vernier Pointing Assembly (VPA) that utilize magnetic suspension to provide noncontacting vibration isolation and vernier pointing of the payload. The VPA is the main focus of this research. At ODU, the system has been modified such that it can now be operated in a l-g environment without a gravity offload. Suspension of the annular iron rotor in five degrees-of-freedom has been achieved with the use of modern switching power amplifiers and a digital controller implemented on a 486-class PC.

  13. Design and experimental study of a velocity amplified electromagnetic vibration energy harvester

    NASA Astrophysics Data System (ADS)

    Klein, Jackson A.; Zuo, Lei

    2017-04-01

    Dedicated sensors are widely used throughout many industries to monitor everyday operations, maintain safety and report performance characteristics. In order to adopt a more sustainable solution, intensive research is being conducted for self-powered sensing. To enable sensors to power themselves, harvesting energy from environmental vibration has been widely studied, however, its overall effectiveness remains questionable due to small vibration amplitudes and thus limited harvestable energy density. This paper addresses the issue by proposing a novel vibration energy harvester in which a metal compliant mechanism frame is used to house both a linear electromagnetic generator and proof mass. Due to the compliant mechanism, the proposed energy harvester is capable of amplifying machine vibration velocity for a dedicated electromagnetic generator, largely increasing the energy density. The harvester prototype is also fabricated and experimentally characterized to verify its effectiveness. When operating at its natural frequency in a low base amplitude, 0.001 in (25.4μm) at 19.4 Hz, during lab tests, the harvester has been shown to produce up to 0.91 V AC open voltage, and a maximum power of 2 mW, amplifying the relative proof mass velocity by approximately 5.4 times. In addition, a mathematical model is created based on the pseudo-rigid-body dynamics and the analysis matches closely with experiments. The proposed harvester was designed using vibration data from nuclear power plants. Further steps for improving such a design are given for broader applications.

  14. Magnetostrictive clad steel plates for high-performance vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Yang, Zhenjun; Nakajima, Kenya; Onodera, Ryuichi; Tayama, Tsuyoki; Chiba, Daiki; Narita, Fumio

    2018-02-01

    Energy harvesting technology is becoming increasingly important with the appearance of the Internet of things. In this study, a magnetostrictive clad steel plate for harvesting vibration energy was proposed. It comprises a cold-rolled FeCo alloy and cold-rolled steel joined together by thermal diffusion bonding. The performances of the magnetostrictive FeCo clad steel plate and conventional FeCo plate cantilevers were compared under bending vibration; the results indicated that the clad steel plate construct exhibits high voltage and power output compared to a single-plate construct. Finite element analysis of the cantilevers under bending provided insights into the magnetic features of a clad steel plate, which is crucial for its high performance. For comparison, the experimental results of a commercial piezoelectric bimorph cantilever were also reported. In addition, the cold-rolled FeCo and Ni alloys were joined by thermal diffusion bonding, which exhibited outstanding energy harvesting performance. The larger the plate volume, the more the energy generated. The results of this study indicated not only a promising application for the magnetostrictive FeCo clad steel plate as an efficient energy harvester, related to small vibrations, but also the notable feasibility for the formation of integrated units to support high-power trains, automobiles, and electric vehicles.

  15. Branch-point energies and the band-structure lineup at Schottky contacts and heterostrucures

    NASA Astrophysics Data System (ADS)

    Mönch, Winfried

    2011-06-01

    Empirical branch-point energies of Si, the group-III nitrides AlN, GaN, and InN, and the group-II and group-III oxides MgO, ZnO, Al2O3 and In2O3 are determined from experimental valance-band offsets of their heterostructures. For Si, GaN, and MgO, these values agree with the branch-point energies obtained from the barrier heights of their Schottky contacts. The empirical branch-point energies of Si and the group-III nitrides are in very good agreement with results of previously published calculations using quite different approaches such as the empirical tight-binding approximation and modern electronic-structure theory. In contrast, the empirical branch-point energies of the group-II and group-III oxides do not confirm the respective theoretical results. As at Schottky contacts, the band-structure lineup at heterostructures is also made up of a zero-charge-transfer term and an intrinsic electric-dipole contribution. Hence, valence-band offsets are not equal to the difference of the branch-point energies of the two semiconductors forming the heterostructure. The electric-dipole term may be described by the electronegativity difference of the two solids in contact. A detailed analysis of experimental Si Schottky barrier heights and heterostructure valence-band offsets explains and proves these conclusions.

  16. Army Reserve Expands Net Zero Energy, Water, Waste

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

    Solana, Amy E.

    In 2012, the Army initiated a Net Zero (NZ) program to establish NZ energy, water, and/or waste goals at installations across the U.S. In 2013, the U.S. Army Reserve expanded this program to cover all three categories at different types of Reserve Centers (RCs) across 5 regions. Projects identified at 10 pilot sites resulted in an average savings potential from recommended measures of 90% for energy, 60% for water, and 83% for waste. This article provides results of these efforts.

  17. Impact of undamped and damped intramolecular vibrations on the efficiency of photosynthetic exciton energy transfer

    NASA Astrophysics Data System (ADS)

    Juhász, Imre Benedek; Csurgay, Árpád I.

    2018-04-01

    In recent years, the role of molecular vibrations in exciton energy transfer taking place during the first stage of photosynthesis attracted increasing interest. Here, we present a model formulated as a Lindblad-type master equation that enables us to investigate the impact of undamped and especially damped intramolecular vibrational modes on the exciton energy transfer, particularly its efficiency. Our simulations confirm the already reported effects that the presence of an intramolecular vibrational mode can compensate the energy detuning of electronic states, thus promoting the energy transfer; and, moreover, that the damping of such a vibrational mode (in other words, vibrational relaxation) can further enhance the efficiency of the process by generating directionality in the energy flow. As a novel result, we show that this enhancement surpasses the one caused by pure dephasing, and we present its dependence on various system parameters (time constants of the environment-induced relaxation and excitation processes, detuning of the electronic energy levels, frequency of the intramolecular vibrational modes, Huang-Rhys factors, temperature) in dimer model systems. We demonstrate that vibrational-relaxation-enhanced exciton energy transfer (VREEET) is robust against the change of these characteristics of the system and occurs in wide ranges of the investigated parameters. With simulations performed on a heptamer model inspired by the Fenna-Matthews-Olson (FMO) complex, we show that this mechanism can be even more significant in larger systems at T = 300 K. Our results suggests that VREEET might be prevalent in light-harvesting complexes.

  18. Electronic conductance of a poly(p-phenylene)-like nanowire in the presence of thermal atomic vibrations

    NASA Astrophysics Data System (ADS)

    Shariati, Ashrafalsadat; Rabani, Hassan; Mardaani, Mohammad

    2017-10-01

    We present a theoretical method based on Green’s function technique and tight-binding approach as well as harmonic approximation in order to calculate the coherent electronic conductance of an extended poly(p-phenylene) oligomer in the presence of thermal atomic vibrations. We study two proposed mass-spring models for atomic vibrations: one, including rigid benzene rings connected to each other by vibrating bonds; and in another, the bonds along the oligomer vibrate even in the benzene rings. The electron-phonon (e-ph) interaction influences the electron hopping energies linearly with respect to atomic displacements. The model shows that the conductance spectra exhibit some new energy gaps in the presence of e-ph interaction even at zero temperature. The conductance is more affected by e-ph interaction when the atomic vibrations are supposed to be present in the benzene rings. At the edges of the band energy and central gap, the phonon-assisted phenomena can be observed. Generally, the increasing e-ph interaction strength as well as temperature destroys the electronic conductance especially in the resonance region.

  19. Influence of Packing on Low Energy Vibrations of Densified Glasses

    NASA Astrophysics Data System (ADS)

    Carini, Giovanni, Jr.; Carini, Giuseppe; D'Angelo, Giovanna; Tripodo, Gaspare; Di Marco, Gaetano; Vasi, Cirino; Gilioli, Edmondo

    2013-12-01

    A comparative study of Raman scattering and low temperature specific heat capacity has been performed on samples of B2O3, which have been high-pressure quenched to go through different glassy phases having growing density to the crystalline state. It has revealed that the excess volume characterizing the glassy networks favors the formation of specific glassy structural units, the boroxol rings, which produce the boson peak, a broad band of low energy vibrational states. The decrease of boroxol rings with increasing pressure of synthesis is associated with the progressive depression of the excess low energy vibrations until their full disappearance in the crystalline phase, where the rings are missing. These observations prove that the additional soft vibrations in glasses arise from specific units whose formation is made possible by the poor atomic packing of the network.

  20. Vibration Isolation, Suppression, Steering, and Pointing (VISSP)

    NASA Technical Reports Server (NTRS)

    Wada, Ben K.; Rahman, Zahidul; Kedikian, Roland

    1996-01-01

    The design of a six degree of freedom flight vibration isolation suppression and steering (VISS) subsystem for a mid-wave infrared camera on the top of a spacecraft is presented. The development of a long stroke piezoelectric, redundant, compact, low stiffness and power efficient actuator is summarized. A subsystem that could be built and validated for flight within 15 months was investigated. The goals of the VISS are 20 dB vibration isolation above 2 Hz, 15 dB vibration suppression of disturbances at about 60 Hz and 120 Hz, and +/- 0.3 deg steering at 2 Hz and 4 Hz.

  1. Enhanced Broadband Vibration Energy Harvesting Using a Multimodal Nonlinear Magnetoelectric Converter

    NASA Astrophysics Data System (ADS)

    Lin, Zhiming; Yang, Jin; Zhao, Jiangxin; Zhao, Nian; Liu, Jun; Wen, Yumei; Li, Ping

    2016-07-01

    In this work, we present a multimodal wideband vibration energy harvester designed to scavenge energy from ambient vibrations over a wide frequency range. The harvester consists of a folded cantilever, three magnetoelectric (ME) transducers, and two magnetic circuits. The folded cantilever enables multi-resonant response formed by bending of each stage, and the nonlinear magnetic forces acting on the folded cantilever beam allow further broadening of the frequency response. We also investigate the effects of the position of the ME transducer on the electrical output in order to achieve optimal performance. The experimental results show that the vibration energy harvester exhibited three resonance peaks in a range of 5 Hz to 30 Hz, a wider working bandwidth of 10.1 Hz, and a maximum average power value of 31.58 μW at an acceleration of 0.6 g (with g = 9.8 m/s2).

  2. Mechanism of vibrational energy dissipation of free OH groups at the air–water interface

    PubMed Central

    Hsieh, Cho-Shuen; Campen, R. Kramer; Okuno, Masanari; Backus, Ellen H. G.; Nagata, Yuki; Bonn, Mischa

    2013-01-01

    Interfaces of liquid water play a critical role in a wide variety of processes that occur in biology, a variety of technologies, and the environment. Many macroscopic observations clarify that the properties of liquid water interfaces significantly differ from those of the bulk liquid. In addition to interfacial molecular structure, knowledge of the rates and mechanisms of the relaxation of excess vibrational energy is indispensable to fully understand physical and chemical processes of water and aqueous solutions, such as chemical reaction rates and pathways, proton transfer, and hydrogen bond dynamics. Here we elucidate the rate and mechanism of vibrational energy dissipation of water molecules at the air–water interface using femtosecond two-color IR-pump/vibrational sum-frequency probe spectroscopy. Vibrational relaxation of nonhydrogen-bonded OH groups occurs at a subpicosecond timescale in a manner fundamentally different from hydrogen-bonded OH groups in bulk, through two competing mechanisms: intramolecular energy transfer and ultrafast reorientational motion that leads to free OH groups becoming hydrogen bonded. Both pathways effectively lead to the transfer of the excited vibrational modes from free to hydrogen-bonded OH groups, from which relaxation readily occurs. Of the overall relaxation rate of interfacial free OH groups at the air–H2O interface, two-thirds are accounted for by intramolecular energy transfer, whereas the remaining one-third is dominated by the reorientational motion. These findings not only shed light on vibrational energy dynamics of interfacial water, but also contribute to our understanding of the impact of structural and vibrational dynamics on the vibrational sum-frequency line shapes of aqueous interfaces. PMID:24191016

  3. DOE Zero Energy Ready Home Case Study: Green Extreme Homes & Carl Franklin Homes — First DOE Zero Energy Ready Home Retrofit, Garland, TX

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

    none,

    This builder was honored with an Affordable Builder award in the 2014 Housing Innovation Awards, for the first retrofit home certified to the DOE Zero Energy Ready home requirements.The 60-year-old, three-bedroom ranch home is expected to save its homeowner more than $1,000 a year in utility bills compared to a home built to the current 2009 International Energy Conservation Code.

  4. Vortex-induced vibrations mitigation through a nonlinear energy sink

    NASA Astrophysics Data System (ADS)

    Dai, H. L.; Abdelkefi, A.; Wang, L.

    2017-01-01

    The passive suppression mechanism of the vortex-induced vibrations (VIV) of the cylinder by means of an essentially nonlinear element, the nonlinear energy sink (NES) is investigated. The flow-induced loads on the cylinder are modeled using a prevalent van der Pol oscillator which is experimentally validated, coupling to the structural vibrations in the presence of the NES structure. Based on the coupled nonlinear governing equations of motion, the performed analysis indicates that the mass and damping of NES have significant effects on the coupled frequency and damping of the aero-elastic system, leading to the shift of synchronization region and mitigation of vibration responses. It is demonstrated that the coupled system of flow-cylinder-NES behaves resonant interactions, showing periodic, aperiodic, and multiple stable responses which depend on the values of the NES parameters. In addition, it is found that the occurrence of multiple stable responses can enhance the nonlinear energy pumping effect, resulting in the increment of transferring energy from the flow via the cylinder to the NES, which is related to the essential nonlinearity of the sink stiffness. This results in a significant reduction in the VIV amplitudes of the primary circular cylinder for appropriate NES parameter values.

  5. Optimal energy harvesting from vortex-induced vibrations of cables.

    PubMed

    Antoine, G O; de Langre, E; Michelin, S

    2016-11-01

    Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable's geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable's ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension.

  6. Optimal energy harvesting from vortex-induced vibrations of cables

    PubMed Central

    de Langre, E.; Michelin, S.

    2016-01-01

    Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable’s geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable’s ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension. PMID:27956880

  7. Optimal energy harvesting from vortex-induced vibrations of cables

    NASA Astrophysics Data System (ADS)

    Antoine, G. O.; de Langre, E.; Michelin, S.

    2016-11-01

    Vortex-induced vibrations (VIV) of flexible cables are an example of flow-induced vibrations that can act as energy harvesting systems by converting energy associated with the spontaneous cable motion into electricity. This work investigates the optimal positioning of the harvesting devices along the cable, using numerical simulations with a wake oscillator model to describe the unsteady flow forcing. Using classical gradient-based optimization, the optimal harvesting strategy is determined for the generic configuration of a flexible cable fixed at both ends, including the effect of flow forces and gravity on the cable's geometry. The optimal strategy is found to consist systematically in a concentration of the harvesting devices at one of the cable's ends, relying on deformation waves along the cable to carry the energy towards this harvesting site. Furthermore, we show that the performance of systems based on VIV of flexible cables is significantly more robust to flow velocity variations, in comparison with a rigid cylinder device. This results from two passive control mechanisms inherent to the cable geometry: (i) the adaptability to the flow velocity of the fundamental frequencies of cables through the flow-induced tension and (ii) the selection of successive vibration modes by the flow velocity for cables with gravity-induced tension.

  8. Broken vertex symmetry and finite zero-point entropy in the artificial square ice ground state

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

    Gliga, Sebastian; Kákay, Attila; Heyderman, Laura J.

    In this paper, we study degeneracy and entropy in the ground state of artificial square ice. In theoretical models, individual nanomagnets are typically treated as single spins with only two degrees of freedom, leading to a twofold degenerate ground state with intensive entropy and thus no zero-point entropy. Here, we show that the internal degrees of freedom of the nanostructures can result, through edge bending of the magnetization and breaking of local magnetic symmetry at the vertices, in a transition to a highly degenerate ground state with finite zero-point entropy, similar to that of the pyrochlore spin ices. Finally, wemore » find that these additional degrees of freedom have observable consequences in the resonant spectrum of the lattice, and predict the occurrence of edge “melting” above a critical temperature at which the magnetic symmetry is restored.« less

  9. Broken vertex symmetry and finite zero-point entropy in the artificial square ice ground state

    DOE PAGES

    Gliga, Sebastian; Kákay, Attila; Heyderman, Laura J.; ...

    2015-08-26

    In this paper, we study degeneracy and entropy in the ground state of artificial square ice. In theoretical models, individual nanomagnets are typically treated as single spins with only two degrees of freedom, leading to a twofold degenerate ground state with intensive entropy and thus no zero-point entropy. Here, we show that the internal degrees of freedom of the nanostructures can result, through edge bending of the magnetization and breaking of local magnetic symmetry at the vertices, in a transition to a highly degenerate ground state with finite zero-point entropy, similar to that of the pyrochlore spin ices. Finally, wemore » find that these additional degrees of freedom have observable consequences in the resonant spectrum of the lattice, and predict the occurrence of edge “melting” above a critical temperature at which the magnetic symmetry is restored.« less

  10. Zero photon dissociation of CS2+ in intense ultrashort laser pulses

    NASA Astrophysics Data System (ADS)

    Severt, Travis; Betsch, K. J.; Zohrabi, M.; Ablikim, U.; Jochim, Bethany; Carnes, K. D.; Esry, B. D.; Ben-Itzhak, I.

    2013-05-01

    We measured the dissociation of a CS2+ molecular ion beam in intense laser pulses (<50 fs, <1015 W/cm2), focusing on the zero photon dissociation (ZPD) and above threshold dissociation (ATD) mechanisms. The ZPD mechanism leads to dissociation with the net absorption of zero photons in a strong field. The present work extends the idea of ZPD to more complex molecules than the H2+ discussed in literature. Preliminary data suggests that ZPD is larger than ATD for CS2+ --> C+ + S+. We speculate that a pump-dump process occurs whereby the vibrational wavepacket in the electronic ground state of CS2+ is pumped into the electronic first excited state's continuum by a single photon during the laser pulse. Once this continuum vibrational wavepacket passes the potential barrier in the ground electronic potential, the emission of a second photon is stimulated by the same laser pulse, most likely when the wavepacket moves through the internuclear distance where the two electronic states are in resonance with the driving field. A comparison is made to ZPD and ATD in the isovalent CO2+ species. Curiously, ATD is the favored mechanism in CO2+. The underlying molecular structure and dynamics determining this preference will be discussed. Supported by Chemical Sciences, Geosciences, and Biosciences Division, Office of Basic Energy Sciences, Office of Science, U.S. Department of Energy.

  11. Effect of whole body vibration in energy expenditure and perceived exertion during intense squat exercise.

    PubMed

    Bertucci, William M; Arfaoui, Ahlem; Duc, Sebastien; Letellier, Thierry; Brikci, Abderrahim

    2015-01-01

    The purpose of this study was to investigate the effect of whole body vibration in oxygen uptake during intense squatting exercise with an added weight and whole body vibration compared with the same exercise without vibration. Nine male sub- jects performed three trials of dynamic squatting with an additional load of 50% of their body weight during 3 min. One trial without vibration, one trial with the frequency of 40 Hz and amplitude of 2 mm and one trial with the frequency of 40 Hz and amplitude of 4 mm. The results showed no difference between the three experimental trials in relative and absolute oxygen uptake. However, the metabolic power and energy expended in whole body vibration (2 mm) were significantly different from exercise without vibration. The data analysis also showed a significant difference in rating of perceived exertion with whole body vibration (4 mm) compared with the exercise without vibration. Results showed that the addition of vibration stimulus has an increase in the energy expenditure particularly with 40 Hz and 2 mm amplitude, suggesting that the high metabolic power during heavy resistance training could be increased by the addition of vibration stimulation. Involuntary contractions generated by the vibration can be used by coaches to increase the intensity of heavy resistance training or to increase the energy expended during the workouts if the goal is a decrease of body mass.

  12. pH-dependent surface charging and points of zero charge. IV. Update and new approach.

    PubMed

    Kosmulski, Marek

    2009-09-15

    The recently published points of zero charge (PZC) and isoelectric points (IEPs) of various materials are compiled to update the previous compilation [M. Kosmulski, Surface Charging and Points of Zero Charge, CRC Press, Boca Raton, FL, 2009]. Unlike in previous compilations by the same author [Chemical Properties of Material Surfaces, Dekker, New York, 2001; J. Colloid Interface Sci. 253 (2002) 77; J. Colloid Interface Sci. 275 (2004) 214; J. Colloid Interface Sci. 298 (2006) 730], the materials are sorted not only by the chemical formula, but also by specific product, that is, by brand name (commercially available materials), and by recipe (home-synthesized materials). This new approach indicated that the relatively consistent PZC/IEP reported in the literature for materials having the same chemical formula are due to biased choice of specimens to be studied. Specimens which have PZC/IEP close to the "recommended" value are selected more often than other specimens (PZC/IEP not reported before or PZC/IEP reported, but different from the "recommended" value). Thus, the previously published PZC/IEP act as a self-fulfilling prophecy.

  13. Vibrational renormalisation of the electronic band gap in hexagonal and cubic ice

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

    Engel, Edgar A., E-mail: eae32@cam.ac.uk; Needs, Richard J.; Monserrat, Bartomeu

    2015-12-28

    Electron-phonon coupling in hexagonal and cubic water ice is studied using first-principles quantum mechanical methods. We consider 29 distinct hexagonal and cubic ice proton-orderings with up to 192 molecules in the simulation cell to account for proton-disorder. We find quantum zero-point vibrational corrections to the minimum electronic band gaps ranging from −1.5 to −1.7 eV, which leads to improved agreement between calculated and experimental band gaps. Anharmonic nuclear vibrations play a negligible role in determining the gaps. Deuterated ice has a smaller band-gap correction at zero-temperature of −1.2 to −1.4 eV. Vibrations reduce the differences between the electronic band gapsmore » of different proton-orderings from around 0.17 eV to less than 0.05 eV, so that the electronic band gaps of hexagonal and cubic ice are almost independent of the proton-ordering when quantum nuclear vibrations are taken into account. The comparatively small reduction in the band gap over the temperature range 0 − 240 K of around 0.1 eV does not depend on the proton ordering, or whether the ice is protiated or deuterated, or hexagonal, or cubic. We explain this in terms of the atomistic origin of the strong electron-phonon coupling in ice.« less

  14. A Conversation on Zero Net Energy Buildings

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

    Eley, Charles; Gupta, Smita; Torcellini, Paul

    The submitted Roundtable discussion covers zero net energy (ZNE) buildings and their expansion into the market as a more widely adopted approach for various building types and sizes. However, the market is still small, and this discussion brings together distinguished researchers, designers, policy makers, and program administrations to represent the key factors making ZNE building more widespread and mainstream from a broad perspective, including governments, utilities, energy-efficiency research institutes, and building owners. This roundtable was conducted by the ASHRAE Journal with Bing Liu, P.E., Member ASHRAE, Charles Eley, FAIA, P.E., Member ASHRAE; Smita Gupta, Itron; Cathy Higgins, New Buildings Institute;more » Jessica Iplikci, Energy Trust of Oregon; Jon McHugh, P.E., Member ASHRAE; Michael Rosenberg, Member ASHRAE; and Paul Torcellini, Ph.D., P.E., NREL.« less

  15. Towards zero-power ICT.

    PubMed

    Gammaitoni, Luca; Chiuchiú, D; Madami, M; Carlotti, G

    2015-06-05

    Is it possible to operate a computing device with zero energy expenditure? This question, once considered just an academic dilemma, has recently become strategic for the future of information and communication technology. In fact, in the last forty years the semiconductor industry has been driven by its ability to scale down the size of the complementary metal-oxide semiconductor-field-effect transistor, the building block of present computing devices, and to increase computing capability density up to a point where the power dissipated in heat during computation has become a serious limitation. To overcome such a limitation, since 2004 the Nanoelectronics Research Initiative has launched a grand challenge to address the fundamental limits of the physics of switches. In Europe, the European Commission has recently funded a set of projects with the aim of minimizing the energy consumption of computing. In this article we briefly review state-of-the-art zero-power computing, with special attention paid to the aspects of energy dissipation at the micro- and nanoscales.

  16. Towards zero-power ICT

    NASA Astrophysics Data System (ADS)

    Gammaitoni, Luca; Chiuchiú, D.; Madami, M.; Carlotti, G.

    2015-06-01

    Is it possible to operate a computing device with zero energy expenditure? This question, once considered just an academic dilemma, has recently become strategic for the future of information and communication technology. In fact, in the last forty years the semiconductor industry has been driven by its ability to scale down the size of the complementary metal-oxide semiconductor-field-effect transistor, the building block of present computing devices, and to increase computing capability density up to a point where the power dissipated in heat during computation has become a serious limitation. To overcome such a limitation, since 2004 the Nanoelectronics Research Initiative has launched a grand challenge to address the fundamental limits of the physics of switches. In Europe, the European Commission has recently funded a set of projects with the aim of minimizing the energy consumption of computing. In this article we briefly review state-of-the-art zero-power computing, with special attention paid to the aspects of energy dissipation at the micro- and nanoscales.

  17. Singularity-driven second- and third-harmonic generation at {epsilon}-near-zero crossing points

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

    Vincenti, M. A.; Ceglia, D. de; Ciattoni, A.

    We show an alternative path to efficient second- and third-harmonic generation in proximity of the zero crossing points of the dielectric permittivity in conjunction with low absorption. Under these circumstances, any material, either natural or artificial, will show similar degrees of field enhancement followed by strong harmonic generation, without resorting to any resonant mechanism. The results presented in this paper provide a general demonstration of the potential that the zero-crossing-point condition holds for nonlinear optical phenomena. We investigate a generic Lorentz medium and demonstrate that a singularity-driven enhancement of the electric field may be achieved even in extremely thin layersmore » of material. We also discuss the role of nonlinear surface sources in a realistic scenario where a 20-nm layer of CaF{sub 2} is excited at 21 {mu}m, where {epsilon}{approx} 0. Finally, we show similar behavior in an artificial composite material that includes absorbing dyes in the visible range, provide a general tool for the improvement of harmonic generation using the {epsilon}{approx} 0 condition, and illustrate that this singularity-driven enhancement of the field lowers the thresholds for a plethora of nonlinear optical phenomena.« less

  18. 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°.

  19. Surface morphology effects in a vibration based triboelectric energy harvester

    NASA Astrophysics Data System (ADS)

    Nafari, A.; Sodano, H. A.

    2018-01-01

    Despite the abundance of ambient mechanical energy in our environment, it is often neglected and left unused. However, recent studies have demonstrated that mechanical vibrations can be harvested and used to power small wireless electronic devices, such as micro electromechanical sensors (MEMS) and actuators. Most commonly, these energy harvesters convert vibration into electrical energy by utilizing piezoelectric, electromagnetic or electrostatic effects. Recently, triboelectric based energy harvesters have shown to be among the simplest and most cost-effective techniques for scavenging mechanical energy. The basis of triboelectric energy harvesters is the periodic contact and separation of two surfaces with opposite triboelectric properties which results in induced charge flow through an external load. Here, a vibration driven triboelectric nanogenerator (TENG) is fabricated and the effect of micro/nano scale surface modification is studied. The TENG produces electrical energy on the basis of periodic out-of-plane charge separation between gold and polydimethylsiloxane (PDMS) with opposite triboelectric charge polarities. By introducing micro/nano scale surface modifications to the PDMS and gold, the TENG’s power output is further enhanced. This work demonstrates that the morphology of the surfaces in a TENG device is important and by increasing the effective surface area through micro/nano scale modification, the power output of the device can increase by 118%. Moreover, it is shown that unlike many TENGs proposed in the literature, the fabricated device has a high RMS open circuit voltage and short circuit current and can perform for an extended period of time.

  20. Effect of Chlorine Substitution on Sulfide Reactivity with OH Radicals

    DTIC Science & Technology

    2008-09-01

    Single point energy: MP2/6-311+G(3df,2p) (LRG) • Zero Point Energy from a vibrational frequency analysis: MP2/6-31++G** ( ZPE ) • Extrapolated energy...E(QCI) + E(LARG) – E(SML) + ZPE • Characterize the TS • Use a three-point fit methodology – fit a harmonic potential to three CCSD single point

  1. Passive designs and renewable energy systems optimization of a net zero energy building in Embrun/France

    NASA Astrophysics Data System (ADS)

    Harkouss, F.; Biwole, P. H.; Fardoun, F.

    2018-05-01

    Buildings’ optimization is a smart method to inspect the available design choices starting from passive strategies, to energy efficient systems and finally towards the adequate renewable energy system to be implemented. This paper outlines the methodology and the cost-effectiveness potential for optimizing the design of net-zero energy building in a French city; Embrun. The non-dominated sorting genetic algorithm is chosen in order to minimize thermal, electrical demands and life cycle cost while reaching the net zero energy balance; and thus getting the Pareto-front. Elimination and Choice Expressing the Reality decision making method is applied to the Pareto-front so as to obtain one optimal solution. A wide range of energy efficiency measures are investigated, besides solar energy systems are employed to produce required electricity and hot water for domestic purposes. The results indicate that the appropriate selection of the passive parameters is very important and critical in reducing the building energy consumption. The optimum design parameters yield to a decrease of building’s thermal loads and life cycle cost by 32.96% and 14.47% respectively.

  2. Design and experiment of controlled bistable vortex induced vibration energy harvesting systems operating in chaotic regions

    NASA Astrophysics Data System (ADS)

    Huynh, B. H.; Tjahjowidodo, T.; Zhong, Z.-W.; Wang, Y.; Srikanth, N.

    2018-01-01

    Vortex induced vibration based energy harvesting systems have gained interests in these recent years due to its potential as a low water current energy source. However, the effectiveness of the system is limited only at a certain water current due to the resonance principle that governs the concept. In order to extend the working range, a bistable spring to support the structure is introduced on the system. The improvement on the performance is essentially dependent on the bistable gap as one of the main parameters of the nonlinear spring. A sufficiently large bistable gap will result in a significant performance improvement. Unfortunately, a large bistable gap might also increase a chance of chaotic responses, which in turn will result in diminutive harvested power. To mitigate the problem, an appropriate control structure is required to stabilize the chaotic vibrations of a VIV energy converter with the bistable supporting structure. Based on the nature of the double-well potential energy in a bistable spring, the ideal control structure will attempt to drive the responses to inter-well periodic vibrations in order to maximize the harvested power. In this paper, the OGY control algorithm is designed and implemented to the system. The control strategy is selected since it requires only a small perturbation in a structural parameter to execute the control effort, thus, minimum power is needed to drive the control input. Facilitated by a wake oscillator model, the bistable VIV system is modelled as a 4-dimensional autonomous continuous-time dynamical system. To implement the controller strategy, the system is discretized at a period estimated from the subspace hyperplane intersecting to the chaotic trajectory, whereas the fixed points that correspond to the desired periodic orbits are estimated by the recurrence method. Simultaneously, the Jacobian and sensitivity matrices are estimated by the least square regression method. Based on the defined fixed point and the

  3. Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Fluorotoluene

    NASA Astrophysics Data System (ADS)

    Gardner, Adrian M.; Tuttle, William Duncan; Whalley, Laura E.; Claydon, Andrew; Carter, Joseph H.; Wright, Timothy G.

    2017-06-01

    The S_{1} electronic state and ground state of the cation of para-fluorotoluene (pFT) have been investigated using resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy. Here we focus on the low wavenumber region where a number of "pure" torsional, fundamental vibrational and vibration-torsional levels are expected; assignments of observed transitions are discussed, which are compared to results of published work on toluene (methylbenzene) from the Lawrance group. The similarity in the activity observed in the excitation spectrum of the two molecules is striking. A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). J. R. Gascooke, E. A. Virgo, and W. D. Lawrance J. Chem. Phys., 143, 044313 (2015).

  4. Torsion-wagging tunneling and vibrational states in hydrazine determined from its ab initio potential energy surface

    NASA Astrophysics Data System (ADS)

    Łodyga, Wiesław; Makarewicz, Jan

    2012-05-01

    Geometries, anharmonic vibrations, and torsion-wagging (TW) multiplets of hydrazine and its deuterated species are studied using high-level ab initio methods employing the second-order Møller-Plesset perturbation theory (MP2) as well as the coupled cluster singles and doubles model including connected triple corrections, CCSD(T), in conjunction with extended basis sets containing diffuse and core functions. To describe the splitting patterns caused by tunneling in TW states, the 3D potential energy surface (PES) for the large-amplitude TW modes is constructed. Stationary points in the 3D PES, including equivalent local minima and saddle points are characterized. Using this 3D PES, a flexible Hamiltonian is built numerically and then employed to solve the vibrational problem for TW coupled motion. The calculated ground state rav structure is expected to be more reliable than the experimental one that has been determined using a simplified structural model. The calculated fundamental frequencies allowed resolution of the assignment problems discussed earlier in the literature. The determined energy barriers, including the contributions from the small-amplitude vibrations, to the tunneling of the symmetric and antisymmetric wagging mode of 1997 cm-1 and 3454 cm-1, respectively, are in reasonable agreement with the empirical estimates of 2072 cm-1 and 3312 cm-1, respectively [W. Łodyga et al. J. Mol. Spectrosc. 183, 374 (1997), 10.1006/jmsp.1997.7271]. However, the empirical torsion barrier of 934 cm-1 appears to be overestimated. The ab initio calculations yield two torsion barriers: cis and trans of 744 cm-1 and 2706 cm-1, respectively. The multiplets of the excited torsion states are predicted from the refined 3D PES.

  5. Zero-Energy Optical Logic: Can It Be Practical?

    NASA Astrophysics Data System (ADS)

    Caulfield, H. John

    The thermodynamic “permission” to build a device that can evaluate a sequence of logic operations that operate at zero energy has existed for about 40 years. That is, physics allows it in principle. Conceptual solutions have been explored ever since then. A great number of important concepts were developed in so doing. Over the last four years, my colleagues and I have explored the possibility of a constructive proof. And we finally succeeded. Somewhat unexpectedly, we found such a proof and found that lossless logic systems could actually be built. And, as we had anticipated, it can only be implemented by optics. That raises a new question: Might an optical zero-energy logic system actually be good enough to displace electronic versions in some cases? In this paper, I do not even try to answer that question, but I do lay out some problems now blocking practical applications and show some promising approaches to solving them. The problems addressed are speed, size, and error rate. The anticipated speed problem simply vanishes, as it was an inference from the implicit assumption that the logic would be electronic. But the other two problems are real and must be addressed if energy-free logic is to have any significant applications. Initial steps in solving the size and error rate are addressed in more detail.

  6. DOE Zero Energy Ready Home Case Study: Alliance Green Builders, Casa Aguila

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

    Pacific Northwest National Laboratory

    Alliance Green Builders built this 3,129-ft2 home in the hills above Ramona, California, to the high-performance criteria of the DOE Zero Energy Ready Home (ZERH) program. The home should perform far better than net zero thanks to a super-efficient building shell, a wind turbine, three suntracking solar photovoltaic arrays, and solar thermal water heating.

  7. Ab initio theoretical calculations of the electronic excitation energies of small water clusters.

    PubMed

    Tachikawa, Hiroto; Yabushita, Akihiro; Kawasaki, Masahiro

    2011-12-14

    A direct ab initio molecular dynamics method has been applied to a water monomer and water clusters (H(2)O)(n) (n = 1-3) to elucidate the effects of zero-point energy (ZPE) vibration on the absorption spectra of water clusters. Static ab initio calculations without ZPE showed that the first electronic transitions of (H(2)O)(n), (1)B(1)←(1)A(1), are blue-shifted as a function of cluster size (n): 7.38 eV (n = 1), 7.58 eV (n = 2) and 8.01 eV (n = 3). The inclusion of the ZPE vibration strongly affects the excitation energies of a water dimer, and a long red-tail appears in the range of 6.42-6.90 eV due to the structural flexibility of a water dimer. The ultraviolet photodissociation of water clusters and water ice surfaces is relevant to these results.

  8. Three-dimensional piezoelectric vibration energy harvester using spiral-shaped beam with triple operating frequencies

    NASA Astrophysics Data System (ADS)

    Zhao, Nian; Yang, Jin; Yu, Qiangmo; Zhao, Jiangxin; Liu, Jun; Wen, Yumei; Li, Ping

    2016-01-01

    This work has demonstrated a novel piezoelectric energy harvester without a complex structure and appended component that is capable of scavenging vibration energy from arbitrary directions with multiple resonant frequencies. In this harvester, a spiral-shaped elastic thin beam instead of a traditional thin cantilever beam was adopted to absorb external vibration with arbitrary direction in three-dimensional (3D) spaces owing to its ability to bend flexibly and stretch along arbitrary direction. Furthermore, multiple modes in the elastic thin beam contribute to a possibility to widen the working bandwidth with multiple resonant frequencies. The experimental results show that the harvester was capable of scavenging the vibration energy in 3D arbitrary directions; they also exhibited triple power peaks at about 16 Hz, 21 Hz, and 28 Hz with the powers of 330 μW, 313 μW, and 6 μW, respectively. In addition, human walking and water wave energies were successfully converted into electricity, proving that our harvester was practical to scavenge the time-variant or multi-directional vibration energies in our daily life.

  9. Three-dimensional piezoelectric vibration energy harvester using spiral-shaped beam with triple operating frequencies.

    PubMed

    Zhao, Nian; Yang, Jin; Yu, Qiangmo; Zhao, Jiangxin; Liu, Jun; Wen, Yumei; Li, Ping

    2016-01-01

    This work has demonstrated a novel piezoelectric energy harvester without a complex structure and appended component that is capable of scavenging vibration energy from arbitrary directions with multiple resonant frequencies. In this harvester, a spiral-shaped elastic thin beam instead of a traditional thin cantilever beam was adopted to absorb external vibration with arbitrary direction in three-dimensional (3D) spaces owing to its ability to bend flexibly and stretch along arbitrary direction. Furthermore, multiple modes in the elastic thin beam contribute to a possibility to widen the working bandwidth with multiple resonant frequencies. The experimental results show that the harvester was capable of scavenging the vibration energy in 3D arbitrary directions; they also exhibited triple power peaks at about 16 Hz, 21 Hz, and 28 Hz with the powers of 330 μW, 313 μW, and 6 μW, respectively. In addition, human walking and water wave energies were successfully converted into electricity, proving that our harvester was practical to scavenge the time-variant or multi-directional vibration energies in our daily life.

  10. Detection of explosives, nerve agents, and illicit substances by zero-energy electron attachment

    NASA Technical Reports Server (NTRS)

    Chutjian, A.; Darrach, M. R.

    2000-01-01

    The Reversal Electron Attachment Detection (READ) method, developed at JPL/Caltech, has been used to detect a variety of substances which have electron-attachment resonances at low and intermediate electron energies. In the case of zero-energy resonances, the cross section (hence attachment probability and instrument sensitivity) is mediated by the so-called s-wave phenomenon, in which the cross sections vary as the inverse of the electron velocity. Hence this is, in the limit of zero electron energy or velocity, one of the rare cases in atomic and molecular physics where one carries out detection via infinite cross sections.

  11. Effective response theory for zero-energy Majorana bound states in three spatial dimensions

    NASA Astrophysics Data System (ADS)

    Lopes, Pedro L. e. S.; Teo, Jeffrey C. Y.; Ryu, Shinsei

    2015-05-01

    We propose a gravitational response theory for point defects (hedgehogs) binding Majorana zero modes in (3 + 1)-dimensional superconductors. Starting in 4 + 1 dimensions, where the point defect is extended into a line, a coupling of the bulk defect texture with the gravitational field is introduced. Diffeomorphism invariance then leads to an S U (2) 2 Kac-Moody current running along the defect line. The S U (2) 2 Kac-Moody algebra accounts for the non-Abelian nature of the zero modes in 3 + 1 dimensions. It is then shown to also encode the angular momentum density which permeates throughout the bulk between hedgehog-antihedgehog pairs.

  12. 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.

  13. Towards a Net Zero Building Cluster Energy Systems Analysis for US Army Installations

    DTIC Science & Technology

    2011-05-01

    depending on the alternative chosen. Since the proposed energy efficiency work includes the implementation of DOAS and high efficiency dehumidification ...cluster Net Zero fossil fuel energy. The recommended, integrated energy solution demonstrates that vastly improved energy efficiency and greenhouse gas

  14. Simulating Energy Relaxation in Pump-Probe Vibrational Spectroscopy of Hydrogen-Bonded Liquids.

    PubMed

    Dettori, Riccardo; Ceriotti, Michele; Hunger, Johannes; Melis, Claudio; Colombo, Luciano; Donadio, Davide

    2017-03-14

    We introduce a nonequilibrium molecular dynamics simulation approach, based on the generalized Langevin equation, to study vibrational energy relaxation in pump-probe spectroscopy. A colored noise thermostat is used to selectively excite a set of vibrational modes, leaving the other modes nearly unperturbed, to mimic the effect of a monochromatic laser pump. Energy relaxation is probed by analyzing the evolution of the system after excitation in the microcanonical ensemble, thus providing direct information about the energy redistribution paths at the molecular level and their time scale. The method is applied to hydrogen-bonded molecular liquids, specifically deuterated methanol and water, providing a robust picture of energy relaxation at the molecular scale.

  15. Electronic torsional sound in linear atomic chains: Chemical energy transport at 1000 km/s

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

    Kurnosov, Arkady A.; Rubtsov, Igor V.; Maksymov, Andrii O.

    2016-07-21

    We investigate entirely electronic torsional vibrational modes in linear cumulene chains. The carbon nuclei of a cumulene are positioned along the primary axis so that they can participate only in the transverse and longitudinal motions. However, the interatomic electronic clouds behave as a torsion spring with remarkable torsional stiffness. The collective dynamics of these clouds can be described in terms of electronic vibrational quanta, which we name torsitons. It is shown that the group velocity of the wavepacket of torsitons is much higher than the typical speed of sound, because of the small mass of participating electrons compared to themore » atomic mass. For the same reason, the maximum energy of the torsitons in cumulenes is as high as a few electronvolts, while the minimum possible energy is evaluated as a few hundred wavenumbers and this minimum is associated with asymmetry of zero point atomic vibrations. Theory predictions are consistent with the time-dependent density functional theory calculations. Molecular systems for experimental evaluation of the predictions are proposed.« less

  16. Buck-boost converter for simultaneous semi-active vibration control and energy harvesting for electromagnetic regenerative shock absorber

    NASA Astrophysics Data System (ADS)

    Li, Peng; Zhang, Chongxiao; Kim, Junyoung; Yu, Liangyao; Zuo, Lei

    2014-04-01

    Regenerative semi-active suspensions can capture the previously dissipated vibration energy and convert it to usable electrical energy for powering on-board electronic devices, while achieve both the better ride comfort and improved road handling performance at the same time when certain control is applied. To achieve this objective, the power electronics interface circuit connecting the energy harvester and the electrical loads, which can perform simultaneous vibration control and energy harvesting function is in need. This paper utilized a buck-boost converter for simultaneous semi-active vibration control and energy harvesting with electromagnetic regenerative shock absorber, which utilizes a rotational generator to converter the vibration energy to electricity. It has been found that when the circuit works in discontinuous current mode (DCM), the ratio between the input voltage and current is only related to the duty cycle of the switch pulse width modulation signal. Using this property, the buck-boost converter can be used to perform semi-active vibration control by controlling the load connected between the terminals of the generator in the electromagnetic shock absorber. While performing the vibration control, the circuit always draw current from the shock absorber and the suspension remain dissipative, and the shock absorber takes no additional energy to perform the vibration control. The working principle and dynamics of the circuit has been analyzed and simulations were performed to validate the concept.

  17. Effect of acupuncture at right Hoku point on the bilateral vibration-induced finger flexion reflex in man.

    PubMed

    Takakura, N; Kanamaru, A; Sibuya, M; Homma, I

    1992-01-01

    Vibration applied to the volar side of the finger tip has been reported to induce finger flexion reflex. Acupuncture is reported to inhibit this vibration-induced finger flexion reflex (VFR) in the ipsilateral hand. The purpose of this study was to investigate the effect of unilateral acupuncture in the hand on VFR in both hands. As no systematic study on the relationship between VFR and the force of voluntary contraction with no vibration (Initial Force: IF) has been reported, this relationship was studied prior to the present study on acupuncture. VFR was induced by mechanical vibration on the volar side of the middle finger tip with 10 g to 500 g IF. With approximately 300 g IF, VFR was consistent. Therefore, approximately 300 g IF was applied for VFR induction to study the effect of acupuncture on VFR. A stainless steel needle was inserted into the right Hoku point and remained inserted (in-situ technique) for 10 minutes. VFR in both hands was significantly decreased by acupuncture at the right Hoku point (% control force of VFR: right, 67.8%; left, 74.6%). The present results suggest that acupuncture in the unilateral hand influences the bilateral reflex arc of VFR.

  18. Water and energy link in the cities of the future - achieving net zero carbon and pollution emissions footprint.

    PubMed

    Novotny, V

    2011-01-01

    This article discusses the link between water conservation, reclamation, reuse and energy use as related to the goal of achieving the net zero carbon emission footprint in future sustainable cities. It defines sustainable ecocities and outlines quantitatively steps towards the reduction of energy use due to water and used water flows, management and limits in linear and closed loop water/stormwater/wastewater management systems. The three phase water energy nexus diagram may have a minimum inflection point beyond which reduction of water demand may not result in a reduction of energy and carbon emissions. Hence, water conservation is the best alternative solution to water shortages and minimizing the carbon footprint. A marginal water/energy chart is developed and proposed to assist planners in developing future ecocities and retrofitting older communities to achieve sustainability.

  19. Representing and selecting vibrational angular momentum states for quasiclassical trajectory chemical dynamics simulations.

    PubMed

    Lourderaj, Upakarasamy; Martínez-Núñez, Emilio; Hase, William L

    2007-10-18

    Linear molecules with degenerate bending modes have states, which may be represented by the quantum numbers N and L. The former gives the total energy for these modes and the latter identifies their vibrational angular momentum jz. In this work, the classical mechanical analog of the N,L-quantum states is reviewed, and an algorithm is presented for selecting initial conditions for these states in quasiclassical trajectory chemical dynamics simulations. The algorithm is illustrated by choosing initial conditions for the N = 3 and L = 3 and 1 states of CO2. Applications of this algorithm are considered for initial conditions without and with zero-point energy (zpe) included in the vibrational angular momentum states and the C-O stretching modes. The O-atom motions in the x,y-plane are determined for these states from classical trajectories in Cartesian coordinates and are compared with the motion predicted by the normal-mode model. They are only in agreement for the N = L = 3 state without vibrational angular momentum zpe. For the remaining states, the Cartesian O-atom motions are considerably different from the elliptical motion predicted by the normal-mode model. This arises from bend-stretch coupling, including centrifugal distortion, in the Cartesian trajectories, which results in tubular instead of elliptical motion. Including zpe in the C-O stretch modes introduces considerable complexity into the O-atom motions for the vibrational angular momentum states. The short-time O-atom motions for these trajectories are highly irregular and do not appear to have any identifiable characteristics. However, the O-atom motions for trajectories integrated for substantially longer period of times acquire unique properties. With C-O stretch zpe included, the long-time O-atom motion becomes tubular for trajectories integrated to approximately 14 ps for the L = 3 states and to approximately 44 ps for the L = 1 states.

  20. Intelligent Controls for Net-Zero Energy Buildings

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

    Li, Haorong; Cho, Yong; Peng, Dongming

    2011-10-30

    The goal of this project is to develop and demonstrate enabling technologies that can empower homeowners to convert their homes into net-zero energy buildings in a cost-effective manner. The project objectives and expected outcomes are as follows: • To develop rapid and scalable building information collection and modeling technologies that can obtain and process “as-built” building information in an automated or semiautomated manner. • To identify low-cost measurements and develop low-cost virtual sensors that can monitor building operations in a plug-n-play and low-cost manner. • To integrate and demonstrate low-cost building information modeling (BIM) technologies. • To develop decision supportmore » tools which can empower building owners to perform energy auditing and retrofit analysis. • To develop and demonstrate low-cost automated diagnostics and optimal control technologies which can improve building energy efficiency in a continual manner.« less

  1. Precision zero-home locator

    DOEpatents

    Stone, William J.

    1986-01-01

    A zero-home locator includes a fixed phototransistor switch and a moveable actuator including two symmetrical, opposed wedges, each wedge defining a point at which switching occurs. The zero-home location is the average of the positions of the points defined by the wedges.

  2. Precision zero-home locator

    DOEpatents

    Stone, W.J.

    1983-10-31

    A zero-home locator includes a fixed phototransistor switch and a moveable actuator including two symmetrical, opposed wedges, each wedge defining a point at which switching occurs. The zero-home location is the average of the positions of the points defined by the wedges.

  3. Point of zero potential of single-crystal electrode/inert electrolyte interface.

    PubMed

    Zarzycki, Piotr; Preočanin, Tajana

    2012-03-15

    Most of the environmentally important processes occur at the specific hydrated mineral faces. Their rates and mechanisms are in part controlled by the interfacial electrostatics, which can be quantitatively described by the point of zero potential (PZP). Unfortunately, the PZP value of specific crystal face is very difficult to be experimentally determined. Here we show that PZP can be extracted from a single-crystal electrode potentiometric titration, assuming the stable electrochemical cell resistivity and lack of specific electrolyte ions sorption. Our method is based on determining a common intersection point of the electrochemical cell electromotive force at various ionic strengths, and it is illustrated for a few selected surfaces of rutile, hematite, silver chloride, and bromide monocrystals. In the case of metal oxides, we have observed the higher PZP values than those theoretically predicted using the MultiSite Complexation Model (MUSIC), that is, 8.4 for (001) hematite (MUSIC-predicted ~6), 8.7 for (110) rutile (MUSIC-predicted ~6), and about 7 for (001) rutile (MUSIC-predicted 6.6). In the case of silver halides, the order of estimated PZP values (6.4 for AgCl<6.5 for AgBr) agrees well with sequence estimated from the silver halide solubility products; however, the halide anions (Cl(-), Br(-)) are attracted toward surface much stronger than the Ag(+) cations. The observed PZPs sequence and strong anions affinity toward silver halide surface can be correlated with ions hydration energies. Presented approach is the complementary one to the hysteresis method reported previously [P. Zarzycki, S. Chatman, T. Preočanin, K.M. Rosso, Langmuir 27 (2011) 7986-7990]. A unique experimental characterization of specific crystal faces provided by these two methods is essential in deeper understanding of environmentally important processes, including migration of heavy and radioactive ions in soils and groundwaters. Copyright © 2012 Elsevier Inc. All rights reserved.

  4. Energy sustainable cities. From eco villages, eco districts towards zero carbon cities

    NASA Astrophysics Data System (ADS)

    Zaręba, Anna; Krzemińska, Alicja; Łach, Janusz

    2017-11-01

    Minimizing energy consumption is the effect of sustainable design technics as among many others: designing buildings with solar access and natural ventilation, using climate responsive design materials and effective insulation. Contemporary examples of zero-carbon cities: Masdar City, United Arab Emirates and Dongtan, China, confirm technical feasibility of renewable energy by implementation of solar PV and wind technologies. The ecological city - medium or high density urban settlement separated by greenspace causes the smallest possible ecological footprint on the surrounding countryside through efficient use of land and its resources, recycling used materials and converting waste to energy. This paper investigates the concept of energy sustainable cities, examines, how urban settlements might affect building energy design in eco-villages, eco-districts (e.g. Vauban, Freiburg in Germany, Bo01 Malmo in Sweden), and discuss the strategies for achieving Zero Emission Cities principles in densely populated areas. It is focused on low energy architectural design solutions which could be incorporated into urban settlements to create ecological villages, districts and cities, designed with consideration of environmental impact, required minimal inputs of energy, water, food, waste and pollution.

  5. On the nature of intramolecular vibrational energy transfer in dense molecular environments

    NASA Astrophysics Data System (ADS)

    von Benten, Rebekka S.; Abel, Bernd

    2010-12-01

    Transient femtosecond-IR-pump-UV-absorption probe-spectroscopy has been employed to shed light on the nature of intramolecular vibrational energy transfer (IVR) in dense molecular environments ranging from the diluted gas phase to the liquid. A general feature in our experiments and those of others is that IVR proceeds via multiple timescales if overtones or combination vibrations of high frequency modes are excited. It has been found that collisions enhance IVR if its (slower) timescales can compete with collisions. This enhancement is, however, much more weaker and rather inefficient as opposed to the effect of collisions on intermolecular energy transfer which is well known. In a series of experiments we found that IVR depends not significantly on the average energy transferred in a collision but rather on the number of collisions. The collisions are much less efficient in affecting IVR than VET. We conclude that collision induced broadening of vibrational energy levels reduces the energy gaps and enhances existing couplings between tiers. The present results are an important step forward to rationalize and understand apparently different and not consistent results from different groups on different molecular systems between gas and liquid phases.

  6. Shear-horizontal vibration modes of an oblate elliptical cylinder and energy trapping in contoured acoustic wave resonators.

    PubMed

    He, Huijing; Yang, Jiashi; Kosinski, John A

    2012-08-01

    We study shear-horizontal free vibrations of an elastic cylinder with an oblate elliptical cross section and a traction-free surface. Exact vibration modes and frequencies are obtained. The results show the existence of thickness-shear and thickness-twist modes. The energy-trapping behavior of these modes is examined. Trapped modes are found wherein the vibration energy is largely confined to the central portion of the cross section and little vibration energy is found at the edges. It is also shown that face-shear modes are not allowed in such a cylinder. The results are useful for the understanding of the energy trapping phenomenon in contoured acoustic wave resonators.

  7. Micro-scale piezoelectric vibration energy harvesting: From fixed-frequency to adaptable-frequency devices

    NASA Astrophysics Data System (ADS)

    Miller, Lindsay Margaret

    Wireless sensor networks (WSNs) have the potential to transform engineering infrastructure, manufacturing, and building controls by allowing condition monitoring, asset tracking, demand response, and other intelligent feedback systems. A wireless sensor node consists of a power supply, sensor(s), power conditioning circuitry, radio transmitter and/or receiver, and a micro controller. Such sensor nodes are used for collecting and communicating data regarding the state of a machine, system, or process. The increasing demand for better ways to power wireless devices and increase operation time on a single battery charge drives an interest in energy harvesting research. Today, wireless sensor nodes are typically powered by a standard single-charge battery, which becomes depleted within a relatively short timeframe depending on the application. This introduces tremendous labor costs associated with battery replacement, especially when there are thousands of nodes in a network, the nodes are remotely located, or widely-distributed. Piezoelectric vibration energy harvesting presents a potential solution to the problems associated with too-short battery life and high maintenance requirements, especially in industrial environments where vibrations are ubiquitous. Energy harvester designs typically use the harvester to trickle charge a rechargeable energy storage device rather than directly powering the electronics with the harvested energy. This allows a buffer between the energy harvester supply and the load where energy can be stored in a "tank". Therefore, the harvester does not need to produce the full required power at every instant to successfully power the node. In general, there are tens of microwatts of power available to be harvested from ambient vibrations using micro scale devices and tens of milliwatts available from ambient vibrations using meso scale devices. Given that the power requirements of wireless sensor nodes range from several microwatts to about one

  8. Three-dimensional spectroscopy of vibrational energy in liquids: nitromethane and acetonitrile.

    PubMed

    Sun, Yuxiao; Pein, Brandt C; Dlott, Dana D

    2013-12-12

    We introduce a novel type of three-dimensional (3D) spectroscopy to study vibrational energy transfer, where an IR pulse tunable through the CH-stretching and CD-stretching regions was used to create parent vibrational excitations in liquids and a visible probe pulse was used to generate both Stokes and anti-Stokes Raman spectra as a function of delay time. The Raman spectra determine how much vibrational excitation was present in each probed state. The three dimensions are the wavenumber of the pumped state, the wavenumber of the probed state, and the time interval. The technique was used to study nitromethane (NM) and acetonitrile (ACN) and their deuterated analogues at ambient temperature. The 3D spectra were quite complicated. Three types of artifacts due to nonlinear light scattering were observed. Along the diagonal were two fundamental CH-stretch (or CD-stretch) transitions and several weaker combination bands or overtone transitions. Because Raman spectroscopy allows us to simultaneously probe a wide wavenumber region, for every diagonal peak, there were ∼10 off-diagonal peaks. The cross-peaks at shorter delay times reveal the nature of the initial excitation by showing which lower-wavenumber excitations were produced along with the pumped CH-stretch or CD-stretch. The longer-time spectra characterized vibrational energy relaxation processes, and showed how daughter vibrations were generated by different parent excitations.

  9. Torsional, Vibrational and Vibration-Torsional Levels in the S_{1} and Ground Cationic D_{0}^{+} States of Para-Xylene

    NASA Astrophysics Data System (ADS)

    Gardner, Adrian M.; Tuttle, William Duncan; Groner, Peter; Wright, Timothy G.

    2017-06-01

    Insight gained from examining the "pure" torsional, vibrational and vibration-torsional (vibtor) levels of the single rotor molecules: toluene (methylbenzene) and para-fluorotoluene (pFT), is applied to the double rotor para-xylene (p-dimethylbenzene) molecule . Resonance-enhanced multiphoton ionization (REMPI) spectroscopy and zero-kinetic-energy (ZEKE) spectroscopy are employed in order to investigate the S_{1} and ground cationic states of para-xylene. Observed transitions are assigned in the full molecular symmetry group (G_{72}) for the first time. J. R. Gascooke, E. A. Virgo, and W. D. Lawrance, J. Chem. Phys., 143, 044313 (2015). A. M. Gardner, W. D. Tuttle, L. Whalley, A. Claydon, J. H. Carter and T. G. Wright, J. Chem. Phys., 145, 124307 (2016). A. M. Gardner, W. D. Tuttle, P. Groner and T. G. Wright, J. Chem. Phys., (2017, in press).

  10. Impact-based piezoelectric energy harvester for multidimensional, low-level, broadband, and low-frequency vibrations

    NASA Astrophysics Data System (ADS)

    Zhang, Hongjiang; Jiang, Senlin; He, Xuefeng

    2017-05-01

    This letter proposes an impact-based piezoelectric energy harvester that uses a rolling bead contained in a bracket that is supported by a spring. Under either translational or rotational base excitation, the bead moves within the bracket and collides with piezoelectric cantilevers that are located around the bracket; these collisions cause the piezoelectric beams to vibrate and thus produce electrical outputs. The low rolling friction and the motion amplification effect of the spring make the resulting device suitable for collection of low-level vibration energy. Experiments show that the proposed harvester is promising for use in scavenging of energy from the multidimensional, low-level, broadband, and low-frequency vibrations that occur in natural environments.

  11. Ar(n)HF van der Waals clusters revisited: II. Energetics and HF vibrational frequency shifts from diffusion Monte Carlo calculations on additive and nonadditive potential-energy surfaces for n=1-12.

    PubMed

    Jiang, Hao; Xu, Minzhong; Hutson, Jeremy M; Bacić, Zlatko

    2005-08-01

    The ground-state energies and HF vibrational frequency shifts of Ar(n)HF clusters have been calculated on the nonadditive potential-energy surfaces (PESs) for n=2-7 and on the pairwise-additive PESs for the clusters with n=1-12, using the diffusion Monte Carlo (DMC) method. For n>3, the calculations have been performed for the lowest-energy isomer and several higher-lying isomers which are the closest in energy. They provide information about the isomer dependence of the HF redshift, and enable direct comparison with the experimental data recently obtained in helium nanodroplets. The agreement between theory and experiment is excellent, in particular, for the nonadditive DMC redshifts. The relative, incremental redshifts are reproduced accurately even at the lower level of theory, i.e., the DMC and quantum five-dimensional (rigid Ar(n)) calculations on the pairwise-additive PESs. The nonadditive interactions make a significant contribution to the frequency shift, on the order of 10%-12%, and have to be included in the PESs in order for the theory to yield accurate magnitude of the HF redshift. The energy gaps between the DMC ground states of the cluster isomers are very different from the energy separation of their respective minima on the PES, due to the considerable variations in the intermolecular zero-point energy of different Ar(n)HF isomers.

  12. Vibration energy harvesting for unmanned aerial vehicles

    NASA Astrophysics Data System (ADS)

    Anton, Steven R.; Inman, Daniel J.

    2008-03-01

    Unmanned aerial vehicles (UAVs) are a critical component of many military operations. Over the last few decades, the evolution of UAVs has given rise to increasingly smaller aircraft. Along with the development of smaller UAVs, termed mini UAVs, has come issues involving the endurance of the aircraft. Endurance in mini UAVs is problematic because of the limited size of the fuel systems that can be incorporated into the aircraft. A large portion of the total mass of many electric powered mini UAVs, for example, is the rechargeable battery power source. Energy harvesting is an attractive technology for mini UAVs because it offers the potential to increase their endurance without adding significant mass or the need to increase the size of the fuel system. This paper investigates the possibility of harvesting vibration and solar energy in a mini UAV. Experimentation has been carried out on a remote controlled (RC) glider aircraft with a 1.8 m wing span. This aircraft was chosen to replicate the current electric mini UAVs used by the military today. The RC glider was modified to include two piezoelectric patches placed at the roots of the wings and a cantilevered piezoelectric beam installed in the fuselage to harvest energy from wing vibrations and rigid body motions of the aircraft, as well as two thin film photovoltaic panels attached to the top of the wings to harvest energy from sunlight. Flight testing has been performed and the power output of the piezoelectric and photovoltaic devices has been examined.

  13. Frequency Up-Converted Low Frequency Vibration Energy Harvester Using Trampoline Effect

    NASA Astrophysics Data System (ADS)

    Ju, S.; Chae, S. H.; Choi, Y.; Jun, S.; Park, S. M.; Lee, S.; Lee, H. W.; Ji, C.-H.

    2013-12-01

    This paper presents a non-resonant vibration energy harvester based on magnetoelectric transduction mechanism and mechanical frequency up-conversion using trampoline effect. The harvester utilizes a freely movable spherical permanent magnet which bounces off the aluminum springs integrated at both ends of the cavity, achieving frequency up-conversion from low frequency input vibration. Moreover, bonding method of magnetoelectric laminate composite has been optimized to provide higher strain to piezoelectric material and thus obtain a higher output voltage. A proof-of-concept energy harvesting device has been fabricated and tested. Maximum open-circuit voltage of 11.2V has been obtained and output power of 0.57μW has been achieved for a 50kΩ load, when the fabricated energy harvester was hand-shaken.

  14. Nonlinear vibration absorption for a flexible arm via a virtual vibration absorber

    NASA Astrophysics Data System (ADS)

    Bian, Yushu; Gao, Zhihui

    2017-07-01

    A semi-active vibration absorption method is put forward to attenuate nonlinear vibration of a flexible arm based on the internal resonance. To maintain the 2:1 internal resonance condition and the desirable damping characteristic, a virtual vibration absorber is suggested. It is mathematically equivalent to a vibration absorber but its frequency and damping coefficients can be readily adjusted by simple control algorithms, thereby replacing those hard-to-implement mechanical designs. Through theoretical analyses and numerical simulations, it is proven that the internal resonance can be successfully established for the flexible arm, and the vibrational energy of flexible arm can be transferred to and dissipated by the virtual vibration absorber. Finally, experimental results are presented to validate the theoretical predictions. Since the proposed method absorbs rather than suppresses vibrational energy of the primary system, it is more convenient to reduce strong vibration than conventional active vibration suppression methods based on smart material actuators with limited energy output. Furthermore, since it aims to establish an internal vibrational energy transfer channel from the primary system to the vibration absorber rather than directly respond to external excitations, it is especially applicable for attenuating nonlinear vibration excited by unpredictable excitations.

  15. An ab initio global potential-energy surface for NH2(A(2)A') and vibrational spectrum of the Renner-Teller A(2)A'-X(2)A" system.

    PubMed

    Zhou, Shulan; Li, Zheng; Xie, Daiqian; Lin, Shi Ying; Guo, Hua

    2009-05-14

    A global potential-energy surface for the first excited electronic state of NH(2)(A(2)A(')) has been constructed by three-dimensional cubic spline interpolation of more than 20,000 ab initio points, which were calculated at the multireference configuration-interaction level with the Davidson correction using the augmented correlation-consistent polarized valence quadruple-zeta basis set. The (J=0) vibrational energy levels for the ground (X(2)A(")) and excited (A(2)A(')) electronic states of NH(2) were calculated on our potential-energy surfaces with the diagonal Renner-Teller terms. The results show a good agreement with the experimental vibrational frequencies of NH(2) and its isotopomers.

  16. Can two H2 molecules be inserted into C60 - an accurate first-principles exploration of structural, energetic and vibrational properties of the 2H2@C60 complex

    NASA Astrophysics Data System (ADS)

    Dolgonos, Grygoriy A.; Peslherbe, Gilles H.

    2016-10-01

    The 2H2@C60 minimum structure of C2 symmetry has been fully characterized at the density-fitting local second-order Møller-Plesset (DF-LMP2) level of theory. Its uncorrected and zero-point energy (ZPE) corrected complexation energies equal 1.9 and 6.2 kcal/mol, respectively, confirming the instability of the complex. This structure exhibits the largest intermolecular host-guest and guest-guest separations among all the complexes studied in this work. The calculated infrared spectrum of 2H2@C60 does not show any frequency shifts for the modes associated with radial or tangential displacements in C60 (except for one mode), but shows a weak red Hsbnd H vibrational frequency shift.

  17. Effective Crack Detection in Railway Axles Using Vibration Signals and WPT Energy.

    PubMed

    Gómez, María Jesús; Corral, Eduardo; Castejón, Cristina; García-Prada, Juan Carlos

    2018-05-17

    Crack detection for railway axles is key to avoiding catastrophic accidents. Currently, non-destructive testing is used for that purpose. The present work applies vibration signal analysis to diagnose cracks in real railway axles installed on a real Y21 bogie working on a rig. Vibration signals were obtained from two wheelsets with cracks at the middle section of the axle with depths from 5.7 to 15 mm, at several conditions of load and speed. Vibration signals were processed by means of wavelet packet transform energy. Energies obtained were used to train an artificial neural network, with reliable diagnosis results. The success rate of 5.7 mm defects was 96.27%, and the reliability in detecting larger defects reached almost 100%, with a false alarm ratio lower than 5.5%.

  18. 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.

  19. Piezoelectric energy harvesting from heartbeat vibrations for leadless pacemakers

    NASA Astrophysics Data System (ADS)

    Ansari, M. H.; Karami, M. Amin

    2015-12-01

    This paper studies energy harvesting from heartbeat vibrations using fan-folded piezoelectric beams. The generated energy from the heartbeat can be used to power a leadless pacemaker. In order to utilize the available 3 dimensional space to the energy harvester, we chose the fan-folded design. The proposed device consists of several piezoelectric beams stacked on top of each other. The size for this energy harvester is 2 cm by 0.5 cm by 1 cm, which makes the natural frequency very high. High natural frequency is one major concern about the micro-scaled energy harvesters. By utilizing the fan-folded geometry and adding tip mass and link mass to the configuration, this natural frequency is reduced to the desired range. This fan-folded design makes it possible to generate more than 10 μW of power. The proposed device does not incorporate magnets and is thus Magnetic resonance imaging (MRI) compatible. Although our device is a linear energy harvester, it is shown that the device is relatively insensitive to the heartrate. The natural frequencies and the mode shapes of the device are calculated. An analytical solution is presented and the method is verified by experimental investigation. We use a closed loop shaker controller and a shaker to simulate the heartbeat vibrations. The developed analytical model is verified through comparison of theoretical and experimental tip displacement and acceleration frequency response functions.

  20. F + H/sub 2/ potential energy surface: the ecstasy and the agony

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

    Schaefer, H.F. III

    1985-12-05

    This account surveys 14 years of more or less continuing theoretical research on the FH/sub 2/ potential energy hypersurface. Early encouragement concerning the ability of theory to reliably characterize the entrance barrier for F + H/sub 2/ ..-->.. FH + H has more recently been sobered by the realization that very high levels of theory are required for this task. The importance of zero-point vibrational corrections and tunneling corrections in reliable predictions of the same activation energy is discussed. In contrast, the barrier height of H + FH ..-->.. HF + H three-center exchange stands as a prominent early successmore » of ab initio molecular electronic structure theory. 90 references, 4 figures, 6 tables.« less

  1. Mechanical topological insulator in zero dimensions

    NASA Astrophysics Data System (ADS)

    Lera, Natalia; Alvarez, J. V.

    2018-04-01

    We study linear vibrational modes in finite isostatic Maxwell lattices, mechanical systems where the number of degrees of freedom matches the number of constraints. Recent progress in topological mechanics exploits the nontrivial topology of BDI class Hamiltonians in one dimenson and arising topological floppy modes at the edges. A finite frame, or zero-dimensional system, also exhibits a nonzero topological index according to the classification table. We construct mechanical insulating models in zero dimensions that complete the BDI classification in the available real space dimensions. We compute and interpret its nontrivial invariant Z2.

  2. Reliability and energy efficiency of zero energy homes (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Dhere, Neelkanth G.

    2016-09-01

    Photovoltaic (PV) modules and systems are being installed increasingly on residential homes to increase the proportion of renewable energy in the energy mix. The ultimate goal is to attain sustainability without subsidy. The prices of PV modules and systems have declined substantially during the recent years. They will be reduced further to reach grid parity. Additionally the total consumed energy must be reduced by making the homes more energy efficient. FSEC/UCF Researchers have carried out research on development of PV cells and systems and on reducing the energy consumption in homes and by small businesses. Additionally, they have provided guidance on PV module and system installation and to make the homes energy efficient. The produced energy is fed into the utility grid and the consumed energy is obtained from the utility grid, thus the grid is assisting in the storage. Currently the State of Florida permits net metering leading to equal charge for the produced and consumed electricity. This paper describes the installation of 5.29 KW crystalline silicon PV system on a south-facing tilt at approximately latitude tilt on a single-story, three-bedroom house. It also describes the computer program on Building Energy Efficiency and the processes that were employed for reducing the energy consumption of the house by improving the insulation, air circulation and windows, etc. Finally it describes actual consumption and production of electricity and the installation of additional crystalline silicon PV modules and balance of system to make it a zero energy home.

  3. Theory and Normal Mode Analysis of Change in Protein Vibrational Dynamics on Ligand Binding

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

    Mortisugu, Kei; Njunda, Brigitte; Smith, Jeremy C

    2009-12-01

    The change of protein vibrations on ligand binding is of functional and thermodynamic importance. Here, this process is characterized using a simple analytical 'ball-and-spring' model and all-atom normal-mode analysis (NMA) of the binding of the cancer drug, methotrexate (MTX) to its target, dihydrofolate reductase (DHFR). The analytical model predicts that the coupling between protein vibrations and ligand external motion generates entropy-rich, low-frequency vibrations in the complex. This is consistent with the atomistic NMA which reveals vibrational softening in forming the DHFR-MTX complex, a result also in qualitative agreement with neutron-scattering experiments. Energy minimization of the atomistic bound-state (B) structure whilemore » gradually decreasing the ligand interaction to zero allows the generation of a hypothetical 'intermediate' (I) state, without the ligand force field but with a structure similar to that of B. In going from I to B, it is found that the vibrational entropies of both the protein and MTX decrease while the complex structure becomes enthalpically stabilized. However, the relatively weak DHFR:MTX interaction energy results in the net entropy gain arising from coupling between the protein and MTX external motion being larger than the loss of vibrational entropy on complex formation. This, together with the I structure being more flexible than the unbound structure, results in the observed vibrational softening on ligand binding.« less

  4. Temperature Dependence of Wavelength Selectable Zero-Phonon Emission from Single Defects in Hexagonal Boron Nitride.

    PubMed

    Jungwirth, Nicholas R; Calderon, Brian; Ji, Yanxin; Spencer, Michael G; Flatté, Michael E; Fuchs, Gregory D

    2016-10-12

    We investigate the distribution and temperature-dependent optical properties of sharp, zero-phonon emission from defect-based single photon sources in multilayer hexagonal boron nitride (h-BN) flakes. We observe sharp emission lines from optically active defects distributed across an energy range that exceeds 500 meV. Spectrally resolved photon-correlation measurements verify single photon emission, even when multiple emission lines are simultaneously excited within the same h-BN flake. We also present a detailed study of the temperature-dependent line width, spectral energy shift, and intensity for two different zero-phonon lines centered at 575 and 682 nm, which reveals a nearly identical temperature dependence despite a large difference in transition energy. Our temperature-dependent results are well described by a lattice vibration model that considers piezoelectric coupling to in-plane phonons. Finally, polarization spectroscopy measurements suggest that whereas the 575 nm emission line is directly excited by 532 nm excitation, the 682 nm line is excited indirectly.

  5. Effects of phonon broadening on x-ray near-edge spectra in molecular crystals

    NASA Astrophysics Data System (ADS)

    Vinson, John; Jach, Terrence; Elam, Tim; Denlinger, Jonathon

    2014-03-01

    Calculations of near-edge x-ray spectra are often carried out using the average atomic coordinates from x-ray or neutron scattering experiments or from density functional theory (DFT) energy minimization. This neglects disorder from thermal and zero-point vibrations. Here we look at the nitrogen K-edge of ammonium chloride and ammonium nitrate, comparing Bethe-Salpeter calculations of absorption and fluorescence to experiment. We find that intra-molecular vibrational effects lead to significant, non-uniform broadening of the spectra, and that for some features zero-point motion is the primary source of the observed shape.

  6. Polyad quantum numbers and multiple resonances in anharmonic vibrational studies of polyatomic molecules

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

    Krasnoshchekov, Sergey V.; Stepanov, Nikolay F.

    2013-11-14

    In the theory of anharmonic vibrations of a polyatomic molecule, mixing the zero-order vibrational states due to cubic, quartic and higher-order terms in the potential energy expansion leads to the appearance of more-or-less isolated blocks of states (also called polyads), connected through multiple resonances. Such polyads of states can be characterized by a common secondary integer quantum number. This polyad quantum number is defined as a linear combination of the zero-order vibrational quantum numbers, attributed to normal modes, multiplied by non-negative integer polyad coefficients, which are subject to definition for any particular molecule. According to Kellman's method [J. Chem. Phys.more » 93, 6630 (1990)], the corresponding formalism can be conveniently described using vector algebra. In the present work, a systematic consideration of polyad quantum numbers is given in the framework of the canonical Van Vleck perturbation theory (CVPT) and its numerical-analytic operator implementation for reducing the Hamiltonian to the quasi-diagonal form, earlier developed by the authors. It is shown that CVPT provides a convenient method for the systematic identification of essential resonances and the definition of a polyad quantum number. The method presented is generally suitable for molecules of significant size and complexity, as illustrated by several examples of molecules up to six atoms. The polyad quantum number technique is very useful for assembling comprehensive basis sets for the matrix representation of the Hamiltonian after removal of all non-resonance terms by CVPT. In addition, the classification of anharmonic energy levels according to their polyad quantum numbers provides an additional means for the interpretation of observed vibrational spectra.« less

  7. Vibration energy harvesting with polyphase AC transducers

    NASA Astrophysics Data System (ADS)

    McCullagh, James J.; Scruggs, Jeffrey T.; Asai, Takehiko

    2016-04-01

    Three-phase transduction affords certain advantages in the efficient electromechanical conversion of energy, especially at higher power scales. This paper considers the use of a three-phase electric machine for harvesting energy from vibrations. We consider the use of vector control techniques, which are common in the area of industrial electronics, for optimizing the feedback loops in a stochastically-excited energy harvesting system. To do this, we decompose the problem into two separate feedback loops for direct and quadrature current components, and illustrate how each might be separately optimized to maximize power output. In a simple analytical example, we illustrate how these techniques might be used to gain insight into the tradeoffs in the design of the electronic hardware and the choice of bus voltage.

  8. Multi-resonant electromagnetic shunt in base isolation for vibration damping and energy harvesting

    NASA Astrophysics Data System (ADS)

    Pei, Yalu; Liu, Yilun; Zuo, Lei

    2018-06-01

    This paper investigates multi-resonant electromagnetic shunts applied to base isolation for dual-function vibration damping and energy harvesting. Two multi-mode shunt circuit configurations, namely parallel and series, are proposed and optimized based on the H2 criteria. The root-mean-square (RMS) value of the relative displacement between the base and the primary structure is minimized. Practically, this will improve the safety of base-isolated buildings subjected the broad bandwidth ground acceleration. Case studies of a base-isolated building are conducted in both the frequency and time domains to investigate the effectiveness of multi-resonant electromagnetic shunts under recorded earthquake signals. It shows that both multi-mode shunt circuits outperform traditional single mode shunt circuits by suppressing the first and the second vibration modes simultaneously. Moreover, for the same stiffness ratio, the parallel shunt circuit is more effective at harvesting energy and suppressing vibration, and can more robustly handle parameter mistuning than the series shunt circuit. Furthermore, this paper discusses experimental validation of the effectiveness of multi-resonant electromagnetic shunts for vibration damping and energy harvesting on a scaled-down base isolation system.

  9. Design and optimization of zero-energy-consumption based solar energy residential building systems

    NASA Astrophysics Data System (ADS)

    Zheng, D. L.; Yu, L. J.; Tan, H. W.

    2017-11-01

    Energy consumption of residential buildings has grown fast in recent years, thus raising a challenge on zero energy residential building (ZERB) systems, which aim at substantially reducing energy consumption of residential buildings. Thus, how to facilitate ZERB has become a hot but difficult topic. In the paper, we put forward the overall design principle of ZERB based on analysis of the systems’ energy demand. In particular, the architecture for both schematic design and passive technology is optimized and both energy simulation analysis and energy balancing analysis are implemented, followed by committing the selection of high-efficiency appliance and renewable energy sources for ZERB residential building. In addition, Chinese classical residential building has been investigated in the proposed case, in which several critical aspects such as building optimization, passive design, PV panel and HVAC system integrated with solar water heater, Phase change materials, natural ventilation, etc., have been taken into consideration.

  10. 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

  11. Relaxation dynamics and coherent energy exchange in coupled vibration-cavity polaritons (Conference Presentation)

    NASA Astrophysics Data System (ADS)

    Simpkins, Blake S.; Fears, Kenan P.; Dressick, Walter J.; Dunkelberger, Adam D.; Spann, Bryan T.; Owrutsky, Jeffrey C.

    2016-09-01

    Coherent coupling between an optical transition and confined optical mode have been investigated for electronic-state transitions, however, only very recently have vibrational transitions been considered. Here, we demonstrate both static and dynamic results for vibrational bands strongly coupled to optical cavities. We experimentally and numerically describe strong coupling between a Fabry-Pérot cavity and carbonyl stretch ( 1730 cm 1) in poly-methylmethacrylate and provide evidence that the mixed-states are immune to inhomogeneous broadening. We investigate strong and weak coupling regimes through examination of cavities loaded with varying concentrations of a urethane monomer. Rabi splittings are in excellent agreement with an analytical description using no fitting parameters. Ultrafast pump-probe measurements reveal transient absorption signals over a frequency range well-separated from the vibrational band, as well as drastically modified relaxation rates. We speculate these modified kinetics are a consequence of the energy proximity between the vibration-cavity polariton modes and excited state transitions and that polaritons offer an alternative relaxation path for vibrational excitations. Varying the polariton energies by angle-tuning yields transient results consistent with this hypothesis. Furthermore, Rabi oscillations, or quantum beats, are observed at early times and we see evidence that these coherent vibration-cavity polariton excitations impact excited state population through cavity losses. Together, these results indicate that cavity coupling may be used to influence both excitation and relaxation rates of vibrations. Opening the field of polaritonic coupling to vibrational species promises to be a rich arena amenable to a wide variety of infrared-active bonds that can be studied in steady state and dynamically.

  12. 16 CFR Figure 5 to Subpart A of... - Zero Reference Point Related to Detecting Plane

    Code of Federal Regulations, 2011 CFR

    2011-01-01

    ... 16 Commercial Practices 2 2011-01-01 2011-01-01 false Zero Reference Point Related to Detecting Plane 5 Figure 5 to Subpart A of Part 1209 Commercial Practices CONSUMER PRODUCT SAFETY COMMISSION CONSUMER PRODUCT SAFETY ACT REGULATIONS INTERIM SAFETY STANDARD FOR CELLULOSE INSULATION The Standard Pt. 1209, Subpt. A, Fig. 5 Figure 5 to Subpart A o...

  13. Net Zero Energy Manufactured Homes May Be on their Way

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

    Gilbride, Theresa L.; Dentz, Jordan

    This article, published in Home Energy Magazine, describes a research project sponsored by the U.S. Department of Energy's Building America program, to construct and test the first manufactured home in the United States built to the performance criteria of DOE's Zero Energy Ready Home program. A 15-month study was conducted to compare the real-world performance of the DOE Zero Energy Ready home and two other manufactured homes - one built to just above industry standard construction and one built to the ENERGY STAR Certified Home criteria. The homes were built by Clayton Homes' Southern Energy Division and testing was sponsoredmore » by DOE's Building America program and conducted by the Levy Partnership. The DOE ZERH had increased initial construction costs of $6,607 compared to the standard home versus $4,340 for the ENERGY STAR home but reduced energy bills by $50 per month compared to a $33/month savings for the ENERGY STAR home, and monthly savings will continue for the life of the home. Savings were especially noticeable in the summer in this cooling-dominated test location. The DOE ZERH cut cooling costs in half compared to the ENERGY STAR home which performed only slightly better than the standard home in summer, while winter savings between the two advanced homes were more similar. Two technology advances were tested in the DOE ZERH home. Instead of the typical ducted heating and cooling system, the DOE ZERH home was equipped with a ductless heat pump; to condition the bedroom, holes were cut into bedroom walls and small fans were installed to pull air into those rooms, while door undercuts and transfer grilles provide return paths. A novel dense-pack attic insulation was also implemented.« less

  14. 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.

  15. Issues in vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Zhang, Hui; Corr, Lawrence R.; Ma, Tianwei

    2018-05-01

    In this study, fundamental issues related to bandwidth and nonlinear resonance in vibrational energy harvesting devices are investigated. The results show that using bandwidth as a criterion to measure device performance can be misleading. For a linear device, an enlarged bandwidth is achieved at the cost of sacrificing device performance near resonance, and thus widening the bandwidth may offer benefits only when the natural frequency of the linear device cannot match the dominant excitation frequency. For a nonlinear device, since the principle of superposition does not apply, the ''broadband" performance improvements achieved for single-frequency excitations may not be achievable for multi-frequency excitations. It is also shown that a large-amplitude response based on the traditional ''nonlinear resonance" does not always result in the optimal performance for a nonlinear device because of the negative work done by the excitation, which indicates energy is returned back to the excitation. Such undesired negative work is eliminated at global resonance, a generalized resonant condition for both linear and nonlinear systems. While the linear resonance is a special case of global resonance for a single-frequency excitation, the maximum potential of nonlinear energy harvesting can be reached for multi-frequency excitations by using global resonance to simultaneously harvest energy distributed over multiple frequencies.

  16. Isotope effects in liquid water probed by transmission mode x-ray absorption spectroscopy at the oxygen K-edge.

    PubMed

    Schreck, Simon; Wernet, Philippe

    2016-09-14

    The effects of isotope substitution in liquid water are probed by x-ray absorption spectroscopy at the O K-edge as measured in transmission mode. Confirming earlier x-ray Raman scattering experiments, the D2O spectrum is found to be blue shifted with respect to H2O, and the D2O spectrum to be less broadened. Following the earlier interpretations of UV and x-ray Raman spectra, the shift is related to the difference in ground-state zero-point energies between D2O and H2O, while the difference in broadening is related to the difference in ground-state vibrational zero-point distributions. We demonstrate that the transmission-mode measurements allow for determining the spectral shapes with unprecedented accuracy. Owing in addition to the increased spectral resolution and signal to noise ratio compared to the earlier measurements, the new data enable the stringent determination of blue shift and broadening in the O K-edge x-ray absorption spectrum of liquid water upon isotope substitution. The results are compared to UV absorption data, and it is discussed to which extent they reflect the differences in zero-point energies and vibrational zero-point distributions in the ground-states of the liquids. The influence of the shape of the final-state potential, inclusion of the Franck-Condon structure, and differences between liquid H2O and D2O resulting from different hydrogen-bond environments in the liquids are addressed. The differences between the O K-edge absorption spectra of water from our transmission-mode measurements and from the state-of-the-art x-ray Raman scattering experiments are discussed in addition. The experimentally extracted values of blue shift and broadening are proposed to serve as a test for calculations of ground-state zero-point energies and vibrational zero-point distributions in liquid H2O and D2O. This clearly motivates the need for new calculations of the O K-edge x-ray absorption spectrum of liquid water.

  17. 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.

  18. Efficiency Enhancement of a Cantilever-Based Vibration Energy Harvester

    PubMed Central

    Kubba, Ali E.; Jiang, Kyle

    2014-01-01

    Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (Vave), and average normal strain in the piezoelectric transducer (εave) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle). PMID:24366177

  19. Efficiency enhancement of a cantilever-based vibration energy harvester.

    PubMed

    Kubba, Ali E; Jiang, Kyle

    2013-12-23

    Extracting energy from ambient vibration to power wireless sensor nodes has been an attractive area of research, particularly in the automotive monitoring field. This article reports the design, analysis and testing of a vibration energy harvesting device based on a miniature asymmetric air-spaced cantilever. The developed design offers high power density, and delivers electric power that is sufficient to support most wireless sensor nodes for structural health monitoring (SHM) applications. The optimized design underwent three evolutionary steps, starting from a simple cantilever design, going through an air-spaced cantilever, and ending up with an optimized air-spaced geometry with boosted power density level. Finite Element Analysis (FEA) was used as an initial tool to compare the three geometries' stiffness (K), output open-circuit voltage (V(ave)), and average normal strain in the piezoelectric transducer (ε(ave)) that directly affect its output voltage. Experimental tests were also carried out in order to examine the energy harvesting level in each of the three designs. The experimental results show how to boost the power output level in a thin air-spaced cantilever beam for energy within the same space envelope. The developed thin air-spaced cantilever (8.37 cm3), has a maximum power output of 2.05 mW (H = 29.29 μJ/cycle).

  20. DOE Zero Energy Ready Home Case Study: Palo Duro Homes — Palo Duro Homes, Albuquerque, NM

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

    none,

    2014-09-01

    This builder was honored for Most DOE Zero Energy Ready Homes Built in the 2014 Housing Innovation Awards. By July 2014, Palo Duro had completed 152 homes since the program began in 2013 (under the original program title DOE Challenge Home), all of them certified to the stringent efficiency requirements of DOE’s Zero Energy Ready Home program.

  1. Towards Direct Measurement of Ultrafast Vibrational Energy Flow in Proteins

    NASA Astrophysics Data System (ADS)

    Müller-Werkmeister, Henrike M.; Essig, Martin; Durkin, Patrick; Budisa, Nediljko; Bredenbeck, Jens

    Vibrational energy transfer (VET) within a molecule can be investigated in great detail with ultrafast IR spectroscopy. We report on progress towards mapping of VET pathways in proteins using unnatural amino acids as site-specific probes.

  2. Attitude and vibration control of a satellite containing flexible solar arrays by using reaction wheels, and piezoelectric transducers as sensors and actuators

    NASA Astrophysics Data System (ADS)

    da Fonseca, Ijar M.; Rade, Domingos A.; Goes, Luiz C. S.; de Paula Sales, Thiago

    2017-10-01

    The primary purpose of this paper is to provide insight into control-structure interaction for satellites comprising flexible appendages and internal moving components. The physical model considered herein aiming to attend such purpose is a rigid-flexible satellite consisting of a rigid platform containing two rotating flexible solar panels. The solar panels rotation is assumed to be in a sun-synchronous configuration mode. The panels contain surface-bonded piezoelectric patches that can be used either as sensors for the elastic displacements or as actuators to counteract the vibration motion. It is assumed that in the normal mode operation the satellite platform points towards the Earth while the solar arrays rotate so as to follow the Sun. The vehicle moves in a low Earth polar orbit. The technique used to obtain the mathematical model combines the Lagrangian formulation with the Finite Elements Method used to describe the dynamics of the solar panel. The gravity-gradient torque as well as the torque due to the interaction of the Earth magnetic field and the satellite internal residual magnetic moment is included as environmental perturbations. The actuators are three reaction wheels for attitude control and piezoelectric actuators to control the flexible motion of the solar arrays. Computer simulations are performed using the MATLAB® software package. The following on-orbit satellite operating configurations are object of analysis: i) Satellite pointing towards the Earth (Earth acquisition maneuver) by considering the initial conditions in the elastic displacement equal to zero, aiming the assessment of the flexible modes excitation by the referred maneuver; ii) the satellite pointing towards the Earth with the assumption of an initial condition different from zero for the flexible motion such that the attitude alterations are checked against the elastic motion disturbance; and iii) attitude acquisition accomplished by taking into account initial conditions

  3. Nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Abed, I.; Kacem, N.; Bouhaddi, N.; Bouazizi, M. L.

    2016-04-01

    We investigate the nonlinear dynamics of magnetically coupled beams for multi-modal vibration energy harvesting. A multi-physics model for the proposed device is developed taking into account geometric and magnetic nonlinearities. The coupled nonlinear equations of motion are solved using the Galerkin discretization coupled with the harmonic balance method and the asymptotic numerical method. Several numerical simulations have been performed showing that the expected performances of the proposed vibration energy harvester are significantly promising with up to 130 % in term of bandwidth and up to 60 μWcm-3g-2 in term of normalized harvested power.

  4. Harvesting vibrational energy due to intermodal systems via nano coated piezo electric devices.

    DOT National Transportation Integrated Search

    2015-12-01

    Vibrational energy resulting from intermodal transport systems can be recovered through the use of energy harvesting system consisting of PZT piezo electric material as the primary energy harvesting component. The ability of traditional PZT piezo ele...

  5. Vibration energy harvesting using a piezoelectric circular diaphragm array.

    PubMed

    Wang, Wei; Yang, Tongqing; Chen, Xurui; Yao, Xi

    2012-09-01

    This paper presents a method for harvesting electric energy from mechanical vibration using a mechanically excited piezoelectric circular membrane array. The piezoelectric circular diaphragm array consists of four plates with series and parallel connection, and the electrical characteristics of the array are examined under dynamic conditions. With an optimal load resistor of 160 kΩ, an output power of 28 mW was generated from the array in series connection at 150 Hz under a prestress of 0.8 N and a vibration acceleration of 9.8 m/s(2), whereas a maximal output power of 27 mW can be obtained from the array in parallel connection through a resistive load of 11 kΩ under the same frequency, prestress, and acceleration conditions. The results show that using a piezoelectric circular diaphragm array can significantly increase the output of energy compared with the use of a single plate. By choosing an appropriate connection pattern (series or parallel connections) among the plates, the equivalent impedance of the energy harvesting devices can be tailored to meet the matched load of different applications for maximal power output.

  6. Research on vibration signal of engine based on subband energy method

    NASA Astrophysics Data System (ADS)

    Wu, Chunmei; Cui, Feng; Zhao, Yong; Fu, Baohong; Ma, Junchi; Yang, Guihua

    2017-04-01

    Based on the research of DA462 type engine cylinder and cylinder head vibration signal of the surface, the signal measured in the time domain and frequency domain are analyzed in detail, draw the following conclusions: the analysis of vibration signal of the subband energy method is applied to the engine, the concentration response of each of the motivation band can clearly be seen. Through the analysis we can see that the combustion excitation frequency response from 0k to 1K, the vibration influence on the body piston lateral impact force is mainly concentrated in 2K˜5K frequency range of Hz, valve opening and closing the excitation response frequency is mainly concentrated in the 3K˜4K range of Hz, and thus locating the valve clearance fault. This method is simple, accurate and practical for the post processing and analysis of vibration signals.

  7. A Vibration-Based MEMS Piezoelectric Energy Harvester and Power Conditioning Circuit

    PubMed Central

    Yu, Hua; Zhou, Jielin; Deng, Licheng; Wen, Zhiyu

    2014-01-01

    This paper presents a micro-electro-mechanical system (MEMS) piezoelectric power generator array for vibration energy harvesting. A complete design flow of the vibration-based energy harvester using the finite element method (FEM) is proposed. The modal analysis is selected to calculate the resonant frequency of the harvester, and harmonic analysis is performed to investigate the influence of the geometric parameters on the output voltage. Based on simulation results, a MEMS Pb(Zr,Ti)O3 (PZT) cantilever array with an integrated large Si proof mass is designed and fabricated to improve output voltage and power. Test results show that the fabricated generator, with five cantilever beams (with unit dimensions of about 3 × 2.4 × 0.05 mm3) and an individual integrated Si mass dimension of about 8 × 12.4 × 0.5 mm3, produces a output power of 66.75 μW, or a power density of 5.19 μW·mm−3·g−2 with an optimal resistive load of 220 kΩ from 5 m/s2 vibration acceleration at its resonant frequency of 234.5 Hz. In view of high internal impedance characteristic of the PZT generator, an efficient autonomous power conditioning circuit, with the function of impedance matching, energy storage and voltage regulation, is then presented, finding that the efficiency of the energy storage is greatly improved and up to 64.95%. The proposed self-supplied energy generator with power conditioning circuit could provide a very promising complete power supply solution for wireless sensor node loads. PMID:24556670

  8. A vibration-based MEMS piezoelectric energy harvester and power conditioning circuit.

    PubMed

    Yu, Hua; Zhou, Jielin; Deng, Licheng; Wen, Zhiyu

    2014-02-19

    This paper presents a micro-electro-mechanical system (MEMS) piezoelectric power generator array for vibration energy harvesting. A complete design flow of the vibration-based energy harvester using the finite element method (FEM) is proposed. The modal analysis is selected to calculate the resonant frequency of the harvester, and harmonic analysis is performed to investigate the influence of the geometric parameters on the output voltage. Based on simulation results, a MEMS Pb(Zr,Ti)O3 (PZT) cantilever array with an integrated large Si proof mass is designed and fabricated to improve output voltage and power. Test results show that the fabricated generator, with five cantilever beams (with unit dimensions of about 3 × 2.4 × 0.05 mm3) and an individual integrated Si mass dimension of about 8 × 12.4 × 0.5 mm3, produces a output power of 66.75 μW, or a power density of 5.19 μW∙mm-3∙g-2 with an optimal resistive load of 220 kΩ from 5 m/s2 vibration acceleration at its resonant frequency of 234.5 Hz. In view of high internal impedance characteristic of the PZT generator, an efficient autonomous power conditioning circuit, with the function of impedance matching, energy storage and voltage regulation, is then presented, finding that the efficiency of the energy storage is greatly improved and up to 64.95%. The proposed self-supplied energy generator with power conditioning circuit could provide a very promising complete power supply solution for wireless sensor node loads.

  9. Multi-link piezoelectric structure for vibration energy harvesting

    NASA Astrophysics Data System (ADS)

    Aryanpur, Rameen M.; White, Robert D.

    2012-04-01

    Work in piezoelectric vibration energy harvesting has typically focused on single member cantilevered structures with transverse tip displacement at a known frequency, taking advantage of the optimal coupling characteristics of piezoceramics in the 3-1 bending mode. Multi-member designs could be advantageous in delivering power to a load in environments with random or wide-band vibrations. The design presented in this work consists of two hinged piezoceramic (PZT-5A) beams x-poled for series operation. Each beam measures 31.8mm x 12.7mm x 0.38mm and consists of two layers of nickel-plated piezoceramic adhered to a brass center shim. The hinge device consists of two custom-machined aluminum attachments epoxied to the end of a beam and connected using a 1.59mm diameter alloy steel dowel. A stainless steel torsion spring is placed over the pin and attached to the aluminum body to provide a restoring torque when under rotation. The design is modeled using the piezoelectric constitutive equations to solve for voltage and power for a set of electromechanical boundary conditions. Experimental measurements on the design are achieved by bolting one end of the structure to a vibration shaker and fixing the other to a rigid framework of industrial aluminum framing material. For a given frequency of vibration, power output of the structure can be obtained by measuring voltage drop across a resistive load.

  10. Energy and contact of the one-dimensional Fermi polaron at zero and finite temperature.

    PubMed

    Doggen, E V H; Kinnunen, J J

    2013-07-12

    We use the T-matrix approach for studying highly polarized homogeneous Fermi gases in one dimension with repulsive or attractive contact interactions. Using this approach, we compute ground state energies and values for the contact parameter that show excellent agreement with exact and other numerical methods at zero temperature, even in the strongly interacting regime. Furthermore, we derive an exact expression for the value of the contact parameter in one dimension at zero temperature. The model is then extended and used for studying the temperature dependence of ground state energies and the contact parameter.

  11. Design and development of broadband piezoelectric vibration energy harvester based on compliant orthoplanar spring

    NASA Astrophysics Data System (ADS)

    Dhote, Sharvari

    With advancement in technology, power requirements are reduced drastically for sensor nodes. The piezoelectric vibration energy harvesters generate sufficient power to low-powered sensor nodes. The main requirement of energy harvester is to provide a broad bandwidth. A conventional linear harvester does not satisfy this requirement. Therefore, the research focus is shifted to exploiting nonlinearity to widen the bandwidth of the harvester. Although nonlinear techniques are promising for broadening a bandwidth, reverse sweep shows reduced response as compared to the forward sweep. To overcome this issue, this thesis presents the design and development of a broadband piezoelectric vibration energy harvester based on a nonlinear multi-frequency compliant orthoplanar spring. This thesis is divided into three parts. The first part presents the design and experimental study of a tri-leg compliant orthoplanar spring for a broadband energy harvesting. The harvester performance is enhanced through the use of lightweight masses, which bring nonlinear vibration modes closer. The performance of the harvester is analyzed through development of a mathematical model based on the Duffing oscillator. The experimental and numerical results are in good agreement. The parametric study shows that an optimum performance is achieved by further reducing a gap in between the vibration modes using different weight masses. In the second part of the research, multiple (bi, quad and pent) leg compliant orthoplanar springs are designed to understand their role in expanding the bandwidth and reducing gap between vibration modes. The designed harvesters are compared by calculating the figure of merits. The quad-leg design provides a better performance in terms of power density and bandwidth among all the designs. The reverse sweep response is comparable to the forward sweep in terms of bandwidth. In the final part, a magnetic force is applied to the tri-leg harvester, which enhanced the voltage

  12. The influence of micro-vibration on space-borne Fourier transform spectrometers

    NASA Astrophysics Data System (ADS)

    Bai, Shaojun; Hou, Lizhou; Ke, Junyu

    2014-11-01

    The space-borne Fourier Transform Spectrometers (FTS) are widely used for atmospheric studies and planetary explorations. An adapted version of the classical Michelson interferometer have succeeded in several space missions, which utilized a rotating arm carrying a pair of cube corner retro-reflectors to produce a variable optical path difference (OPD), and a metrology laser source to generate the trigger signals. One characteristic of this kind of FTS is that it is highly sensitive to micro-vibration disturbances. However, a variety of mechanical disturbances are present as the satellite is in orbit, such as flying wheels, pointing mechanisms and cryocoolers. Therefore, this paper investigates the influence of micro-vibration on the space-borne FTS. Firstly, the interferogram of metrology laser under harmonic disturbances is analyzed. The results show that the zero crossings of interferogram shift periodically, and it gives rise to ghost lines in the retrieved spectra. The amplitudes of ghost lines increase rapidly with the increasing of micro-vibration levels. As to the system that employs the constant OPD sampling strategy, the effect of zero-crossing shifting is reduced significantly. Nevertheless, the time delays between the reference signal and the main signal acquisition are inevitable because of the electronic circuit. Thus, the effect of time delays on the interferogram and eventually on the spectra is simulated. The analysis suggests that the amplitudes of ghost line in spectra increase with the increasing of time delay intervals.

  13. Vibrational energy distribution in aniline scattered from surfaces covered with organized organic monolayers

    NASA Astrophysics Data System (ADS)

    Paz, Y.; Naaman, R.

    1990-08-01

    Energy distribution in aniline molecules scattered from organized organic monolayers was investigated using a resonance-enhanced two-photon ionization technique. Two type of monolayers were used, one exposing a floppy unsubstituted aliphatic chain (OTS, n-octadecyltrichlorosilane), and the second having a perfluorinated tail (PFDA, perfluorodecanoic acid). The dependence of the internal and translational energy of the scattered aniline is monitored as a function of collision energy and surface properties. The data reveal an unusually high propensity for excitation of the NH 2 inversion mode in aniline. Vibrationally excited molecules are scattered with a narrower time-of-flight (TOF) distribution than those in the ground vibrational state.

  14. Variational study on the vibrational level structure and vibrational level mixing of highly vibrationally excited S₀ D₂CO.

    PubMed

    Rashev, Svetoslav; Moule, David C; Rashev, Vladimir

    2012-11-01

    We perform converged high precision variational calculations to determine the frequencies of a large number of vibrational levels in S(0) D(2)CO, extending from low to very high excess vibrational energies. For the calculations we use our specific vibrational method (recently employed for studies on H(2)CO), consisting of a combination of a search/selection algorithm and a Lanczos iteration procedure. Using the same method we perform large scale converged calculations on the vibrational level spectral structure and fragmentation at selected highly excited overtone states, up to excess vibrational energies of ∼17,000 cm(-1), in order to study the characteristics of intramolecular vibrational redistribution (IVR), vibrational level density and mode selectivity. Copyright © 2012 Elsevier B.V. All rights reserved.

  15. Cooperative triple-proton/hydrogen atom relay in 7-azaindole(CH3OH)2 in the gas phase: remarkable change in the reaction mechanism from vibrational-mode specific to statistical fashion with increasing internal energy.

    PubMed

    Sakota, Kenji; Inoue, Naomi; Komoto, Yusuke; Sekiya, Hiroshi

    2007-05-31

    The 7-azaindole-methanol 1:2 cluster [7AI(CH(3)OH)2] undergoes excited-state triple-proton/hydrogen atom transfer (ESTPT/HT) along the hydrogen-bonded network in the gas phase. The measurements of the resonance-enhanced multiphoton ionization (REMPI) spectra of 7AI(CH(3)OH)2-d(n) (n = 0-3), where subscript n indicates the number of deuterium, and the fluorescence excitation spectrum of 7AI(CH(3)OH)2-d(0) allowed us to investigate the ESTPT/HT dynamics. By comparing the intensity ratios of the vibronic bands between 7AI(CH(3)OH)2-d(0) and 7AI(CH(3)OH)2-d(3) in REMPI spectra, we obtained the lower limit of an acceleration factor (f(a)(low)) of 7AI(CH(3)OH)2-d(0), which is the ratio of the reaction rate for the excitation of a vibronic state to that of the zero-point state in S(1). The f(a)(low) values are 2.7 +/- 0.83 and 4.0 +/- 1.2 for an in-phase intermolecular stretching vibration (sigma(1)) and its overtone (2sigma(1)) observed at 181 cm(-1) and 359 cm(-1) in the excitation spectrum, respectively, while that of the vibration (nu(2)/sigma(1) or nu(3)/sigma(1)) at 228 cm(-1) is 1.1 +/- 0.83. Thus, vibrational-mode-specific ESTPT/HT occurs in the low-energy region (600 cm(-1)). The excitation of an intramolecular ring mode (nu(intra)) of 7AI at 744 cm(-1) substantially enhances the reaction rate (f(a)(low) = 4.4 +/- 0.98), but the increase of f(a)(low) is not prominent for the excitation of v(intra) + sigma(1) at 926 cm(-1) (f(a)(low) = 5.0 +/- 1.6), although the sigma(1) mode is excited. These results suggest that the ESTPT/HT reaction in 7AI(CH(3)OH)2-d(0) directly proceeds from the photoexcited states with the internal energy less than approximately 600 cm(-1), but it occurs from the isoenergetically vibrational-energy redistributed states when the internal energy is large. This shows a remarkable feature of ESTPT/HT in 7AI(CH(3)OH)2; the nature of the reaction mechanism changes from vibrational-mode specific to statistical fashion with increasing the internal

  16. Vibration isolation by exploring bio-inspired structural nonlinearity.

    PubMed

    Wu, Zhijing; Jing, Xingjian; Bian, Jing; Li, Fengming; Allen, Robert

    2015-10-08

    Inspired by the limb structures of animals/insects in motion vibration control, a bio-inspired limb-like structure (LLS) is systematically studied for understanding and exploring its advantageous nonlinear function in passive vibration isolation. The bio-inspired system consists of asymmetric articulations (of different rod lengths) with inside vertical and horizontal springs (as animal muscle) of different linear stiffness. Mathematical modeling and analysis of the proposed LLS reveal that, (a) the system has very beneficial nonlinear stiffness which can provide flexible quasi-zero, zero and/or negative stiffness, and these nonlinear stiffness properties are adjustable or designable with structure parameters; (b) the asymmetric rod-length ratio and spring-stiffness ratio present very beneficial factors for tuning system equivalent stiffness; (c) the system loading capacity is also adjustable with the structure parameters which presents another flexible benefit in application. Experiments and comparisons with existing quasi-zero-stiffness isolators validate the advantageous features above, and some discussions are also given about how to select structural parameters for practical applications. The results would provide an innovative bio-inspired solution to passive vibration control in various engineering practice.

  17. Lateral vibration behavior analysis and TLD vibration absorption design of the soft yoke single-point mooring system

    NASA Astrophysics Data System (ADS)

    Lyu, Bai-cheng; Wu, Wen-hua; Yao, Wei-an; Du, Yu

    2017-06-01

    Mooring system is the key equipment of FPSO safe operation. The soft yoke mooring system is regarded as one of the best shallow water mooring strategies and widely applied to the oil exploitation in the Bohai Bay in China and the Gulf of Mexico. Based on the analysis of numerous monitoring data obtained by the prototype monitoring system of one FPSO in the Bohai Bay, the on-site lateral vibration behaviors found on the site of the soft yoke subject to wave load were analyzed. ADAMS simulation and model experiment were utilized to analyze the soft yoke lateral vibration and it was determined that lateral vibration was resonance behaviors caused by wave excitation. On the basis of the soft yoke longitudinal restoring force being guaranteed, a TLD-based vibration damper system was constructed and the vibration reduction experiments with multi-tank space and multi-load conditions were developed. The experimental results demonstrated that the proposed TLD vibration reduction system can effectively reduce lateral vibration of soft yoke structures.

  18. An approach to optimal semi-active control of vibration energy harvesting based on MEMS

    NASA Astrophysics Data System (ADS)

    Rojas, Rafael A.; Carcaterra, Antonio

    2018-07-01

    In this paper the energy harvesting problem involving typical MEMS technology is reduced to an optimal control problem, where the objective function is the absorption of the maximum amount of energy in a given time interval from a vibrating environment. The interest here is to identify a physical upper bound for this energy storage. The mathematical tool is a new optimal control called Krotov's method, that has not yet been applied to engineering problems, except in quantum dynamics. This approach leads to identify new maximum bounds to the energy harvesting performance. Novel MEMS-based device control configurations for vibration energy harvesting are proposed with particular emphasis to piezoelectric, electromagnetic and capacitive circuits.

  19. Toward an interstellar mission: Zeroing in on the zero-point-field inertia resonance

    NASA Astrophysics Data System (ADS)

    Haisch, Bernhard; Rueda, Alfonso

    2000-01-01

    While still an admittedly remote possibility, the concept of an interstellar mission has become a legitimate topic for scientific discussion as evidenced by several recent NASA activities and programs. One approach is to extrapolate present-day technologies by orders of magnitude; the other is to find new regimes in physics and to search for possible new laws of physics. Recent work on the zero-point field (ZPF), or electromagnetic quantum vacuum, is promising in regard to the latter, especially concerning the possibility that the inertia of matter may, at least in part, be attributed to interaction between the quarks and electrons in matter and the ZPF. A NASA-funded study (independent of the BPP program) of this concept has been underway since 1996 at the Lockheed Martin Advanced Technology Center in Palo Alto and the California State University at Long Beach. We report on a new development resulting from this effort: that for the specific case of the electron, a resonance for the inertia-generating process at the Compton frequency would simultaneously explain both the inertial mass of the electron and the de Broglie wavelength of a moving electron as first measured by Davisson and Germer in 1927. This line of investigation is leading to very suggestive connections between electrodynamics, inertia, gravitation and the wave nature of matter. .

  20. Peculiarities of the third natural frequency vibrations of a cantilever for the improvement of energy harvesting.

    PubMed

    Ostasevicius, Vytautas; Janusas, Giedrius; Milasauskaite, Ieva; Zilys, Mindaugas; Kizauskiene, Laura

    2015-05-28

    This paper focuses on several aspects extending the dynamical efficiency of a cantilever beam vibrating in the third mode. A few ways of producing this mode stimulation, namely vibro-impact or forced excitation, as well as its application for energy harvesting devices are proposed. The paper presents numerical and experimental analyses of novel structural dynamics effects along with an optimal configuration of the cantilever beam. The peculiarities of a cantilever beam vibrating in the third mode are related to the significant increase of the level of deformations capable of extracting significant additional amounts of energy compared to the conventional harvester vibrating in the first mode. Two types of a piezoelectric vibrating energy harvester (PVEH) prototype are analysed in this paper: the first one without electrode segmentation, while the second is segmented using electrode segmentation at the strain nodes of the third vibration mode to achieve effective operation at the third resonant frequency. The results of this research revealed that the voltage generated by any segment of the segmented PVEH prototype excited at the third resonant frequency demonstrated a 3.4-4.8-fold increase in comparison with the non-segmented prototype. Simultaneously, the efficiency of the energy harvester prototype also increased at lower resonant frequencies from 16% to 90%. The insights presented in the paper may serve for the development and fabrication of advanced piezoelectric energy harvesters which would be able to generate a considerably increased amount of electrical energy independently of the frequency of kinematical excitation.

  1. Zero-field quantum critical point in Ce0.91Yb0.09CoIn5

    NASA Astrophysics Data System (ADS)

    Singh, Y. P.; Adhikari, R. B.; Haney, D. J.; White, B. D.; Maple, M. B.; Dzero, M.; Almasan, C. C.

    2018-05-01

    We present results of specific heat, electrical resistance, and magnetoresistivity measurements on single crystals of the heavy-fermion superconducting alloy Ce0.91Yb0.09CoIn5 . Non-Fermi-liquid to Fermi-liquid crossovers are clearly observed in the temperature dependence of the Sommerfeld coefficient γ and resistivity data. Furthermore, we show that the Yb-doped sample with x =0.09 exhibits universality due to an underlying quantum phase transition without an applied magnetic field by utilizing the scaling analysis of γ . Fitting of the heat capacity and resistivity data based on existing theoretical models indicates that the zero-field quantum critical point is of antiferromagnetic origin. Finally, we found that at zero magnetic field the system undergoes a third-order phase transition at the temperature Tc 3≈7 K.

  2. Technology Solutions Case Study: Southern Energy Homes, First DOE Zero Energy Ready Manufactured Home

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

    None

    The country’s first Zero Energy Ready manufactured home that is certified by the U.S. Department of Energy (DOE) is up and running in Russellville, Alabama. The manufactured home was built by a partnership between Southern Energy Homes and the Advanced Residential Integrated Energy Solutions Collaborative (ARIES), which is a DOE Building America team. The effort was part of a three-home study including a standard-code manufactured home and an ENERGY STAR® manufactured home. Cooling-season results showed that the building used half the space-conditioning energy of a manufactured home built to the U.S. Department of Housing and Urban Development’s (HUD’s) Manufactured Homemore » Construction and Safety Standards. These standards are known collectively as the HUD Code, which is the building standard for all U.S. manufactured housing.« less

  3. Van der Waals potential and vibrational energy levels of the ground state radon dimer

    NASA Astrophysics Data System (ADS)

    Sheng, Xiaowei; Qian, Shifeng; Hu, Fengfei

    2017-08-01

    In the present paper, the ground state van der Waals potential of the Radon dimer is described by the Tang-Toennies potential model, which requires five essential parameters. Among them, the two dispersion coefficients C6 and C8 are estimated from the well determined dispersion coefficients C6 and C8 of Xe2. C10 is estimated by using the approximation equation that C6C10/C82 has an average value of 1.221 for all the rare gas dimers. With these estimated dispersion coefficients and the well determined well depth De and Re the Born-Mayer parameters A and b are derived. Then the vibrational energy levels of the ground state radon dimer are calculated. 40 vibrational energy levels are observed in the ground state of Rn2 dimer. The last vibrational energy level is bound by only 0.0012 cm-1.

  4. 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.

  5. Kinetic study of low-temperature CO2 plasmas under non-equilibrium conditions. I. Relaxation of vibrational energy

    NASA Astrophysics Data System (ADS)

    Silva, T.; Grofulović, M.; Klarenaar, B. L. M.; Morillo-Candas, A. S.; Guaitella, O.; Engeln, R.; Pintassilgo, C. D.; Guerra, V.

    2018-01-01

    A kinetic model describing the time evolution of ˜70 individual CO2(X1Σ+) vibrational levels during the afterglow of a pulsed DC glow discharge is developed in order to contribute to the understanding of vibrational energy transfer in CO2 plasmas. The results of the simulations are compared against in situ Fourier transform infrared spectroscopy data obtained in a pulsed DC glow discharge and its afterglow at pressures of a few Torr and discharge currents of around 50 mA. The very good agreement between the model predictions and the experimental results validates the kinetic scheme considered here and the corresponding vibration-vibration and vibration-translation rate coefficients. In this sense, it establishes a reaction mechanism for the vibrational kinetics of these CO2 energy levels and offers a firm basis to understand the vibrational relaxation in CO2 plasmas. It is shown that first-order perturbation theories, namely, the Schwartz-Slawsky-Herzfeld and Sharma-Brau methods, provide a good description of CO2 vibrations under low excitation regimes.

  6. Transformations, Inc.: Partnering to Build Net-Zero Energy Houses in Massachusetts

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

    Ueno, K.; Bergey, D.; Wytrykowska, H.

    Transformations, Inc. is a residential development and building company that has partnered with Building Science Corporation to build new construction net-zero energy houses in Massachusetts under the Building America program. There are three communities that will be constructed through this partnership: Devens Sustainable Housing ('Devens'), The Homes at Easthampton Meadow ('Easthampton') andPhase II of the Coppersmith Way Development ('Townsend'). This report intends to cover all of the single-family new construction homes that have been completed to date. The houses built in these developments are net zero energy homes built in a cold climate. They will contribute to finding answers tomore » specific research questions for homes with high R double stud walls and high efficiency ductlessair source heat pump systems ('mini-splits'); allow to explore topics related to the financing of photovoltaic systems and basements vs. slab-on-grade construction; and provide feedback related to the performance of ductless mini-split air source heat pumps.« less

  7. Transformations, Inc.. Partnering To Build Net-Zero Energy Houses in Massachusetts

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

    Ueno, K.; Bergey, D.; Wytrykowska, H.

    Transformations, Inc. is a residential development and building company that has partnered with Building Science Corporation to build new construction net-zero energy houses in Massachusetts under the Building America program. There are three communities that will be constructed through this partnership: Devens Sustainable Housing ("Devens"), The Homes at Easthampton Meadow ("Easthampton") and Phase II of the Coppersmith Way Development ("Townsend"). This report intends to cover all of the single-family new construction homes that have been completed to date. The houses built in these developments are net zero energy homes built in a cold climate. They will contribute to finding answersmore » to specific research questions for homes with high R double stud walls and high efficiency ductless air source heat pump systems ("mini-splits"); allow to explore topics related to the financing of photovoltaic systems and basements vs. slab-on-grade construction; and provide feedback related to the performance of ductless mini-split air source heat pumps.« less

  8. Transmission effects in unfolding electronic-vibrational electron-molecule energy-loss spectra

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

    Wang Shiyang; Khakoo, Murtadha A.; Johnson, Paul V.

    2006-03-15

    The results of an investigation concerning the sensitivity of conventional unfolding methods applied to electronic-vibrational electron-energy-loss spectra to the transmission efficiency of electron spectrometers are presented. This investigation was made in an effort to understand differences in the differential cross sections for excitation of low-lying electronic states determined experimentally by various groups using electronic-vibrational energy-loss spectra of N{sub 2}. In these experiments, very similar spectral unfolding methods were used, which relied on similar Franck-Condon factors. However, the overall analyses of the electron scattering spectra (by the individual groups) resulted in large differences among the differential cross sections determined from thesemore » energy-loss spectra. The transmission response of the experimental apparatus to different-energy scattered electrons has often been discussed as a key factor that caused these disagreements. The present investigation shows in contrast that the effect of transmission is smaller than that required to independently explain such differences, implying that other systematic effects are responsible for the existing differences between measurements.« less

  9. Successfully Implementing Net-Zero Energy Policy through the Air Force Military Construction Program

    DTIC Science & Technology

    2013-03-01

    Meets Does not meet Does not meet Meets Renewable Farms Meets Meets Meets Meets On-Site (Distributed Generation) Meets* Meets* Meets Meets...independence, nor does it allow for net-zero energy installations. Developing centralized renewable energy farms is another method for obtaining...combination of centralized renewable energy farms and distributed generation methods. The specific combination of methods an installation will utilize

  10. Harvesting energy from the natural vibration of human walking.

    PubMed

    Yang, Weiqing; Chen, Jun; Zhu, Guang; Yang, Jin; Bai, Peng; Su, Yuanjie; Jing, Qingsheng; Cao, Xia; Wang, Zhong Lin

    2013-12-23

    The triboelectric nanogenerator (TENG), a unique technology for harvesting ambient mechanical energy based on the triboelectric effect, has been proven to be a cost-effective, simple, and robust approach for self-powered systems. However, a general challenge is that the output current is usually low. Here, we demonstrated a rationally designed TENG with integrated rhombic gridding, which greatly improved the total current output owing to the structurally multiplied unit cells connected in parallel. With the hybridization of both the contact-separation mode and sliding electrification mode among nanowire arrays and nanopores fabricated onto the surfaces of two contact plates, the newly designed TENG produces an open-circuit voltage up to 428 V, and a short-circuit current of 1.395 mA with the peak power density of 30.7 W/m(2). Relying on the TENG, a self-powered backpack was developed with a vibration-to-electric energy conversion efficiency up to 10.62(±1.19) %. And it was also demonstrated as a direct power source for instantaneously lighting 40 commercial light-emitting diodes by harvesting the vibration energy from natural human walking. The newly designed TENG can be a mobile power source for field engineers, explorers, and disaster-relief workers.

  11. 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.

  12. The isoelectric point/point-of zero-charge of interfaces formed by aqueous solutions and nonpolar solids, liquids, and gases.

    PubMed

    Healy, Thomas W; Fuerstenau, Douglas W

    2007-05-01

    From our previous work on the role of the electrostatic field strength in controlling the pH of the iso-electric point (iep)/point-of-zero-charge (pzc) of polar solids we have extended the analysis to predict that the pH of the iep/pzc of a nonpolar solid, liquid or gas-aqueous interface should occur at pH 1.0-3.0, dependent on the value assigned to water molecules or clusters at the interface. Consideration of a wide range of experimental results covering nonpolar solids such as molybdenite, stibnite, paraffin, etc. as well as hydrocarbon liquids such as xylene, decalin, and long chain (>C8) alkane oils, as well as nitrogen and hydrogen gases, all in various simple 1:1 electrolyte solutions confirm the general validity of the result. We further consider various models of the origin of the charge on nonpolar material-water interfaces.

  13. Accurate ab initio binding energies of the benzene dimer.

    PubMed

    Park, Young Choon; Lee, Jae Shin

    2006-04-20

    Accurate binding energies of the benzene dimer at the T and parallel displaced (PD) configurations were determined using the single- and double-coupled cluster method with perturbative triple correction (CCSD(T)) with correlation-consistent basis sets and an effective basis set extrapolation scheme recently devised. The difference between the estimated CCSD(T) basis set limit electronic binding energies for the T and PD shapes appears to amount to more than 0.3 kcal/mol, indicating the PD shape is a more stable configuration than the T shape for this dimer in the gas phase. This conclusion is further strengthened when a vibrational zero-point correction to the electronic binding energies of this dimer is made, which increases the difference between the two configurations to 0.4-0.5 kcal/mol. The binding energies of 2.4 and 2.8 kcal/mol for the T and PD configurations are in good accord with the previous experimental result from ionization potential measurement.

  14. Electron transport properties in fluorinated copper-phthalocyanine films: importance of vibrational reorganization energy and molecular microstructure.

    PubMed

    Wu, Fu-Chiao; Cheng, Horng-Long; Yen, Chen-Hsiang; Lin, Jyu-Wun; Liu, Shyh-Jiun; Chou, Wei-Yang; Tang, Fu-Ching

    2010-03-07

    Electron transport (ET) properties of a series of fluorinated copper-phthalocyanine (F(16)CuPc) thin films, which were deposited at different substrate temperatures (T(sub)) ranging from 30 to 150 degrees C, have been investigated by quantum mechanical calculations of the reorganization energy (lambda(reorg)), X-ray diffraction (XRD), atomic force microscopy (AFM), and microRaman spectroscopy. Density functional theory calculations were used to predict the vibrational frequencies, normal mode displacement vectors, and electron-vibrational lambda(reorg) for the F(16)CuPc molecule. The electron mobilities (mu(e)) of F(16)CuPc thin films are strongly dependent on the T(sub), and the value of mu(e) increases with increasing T(sub) from 30 to 120 degrees C, at which point it reaches its maximum value. The importance of electron-vibrational coupling and molecular microstructures for ET properties in F(16)CuPc thin films are discussed on the basis of theoretical vibrational lambda(reorg) calculations and experimental observations of resonance Raman spectra. We observed a good correlation between mu(e) and the full-width-at-half-maximum of the vibrational bands, which greatly contributed to lambda(reorg) and/or which reflects the molecular microstructural quality of the active channel. In contrast, the crystal size analysis by XRD and surface grain morphology by AFM did not reveal a clear correlation with the ET behaviours for these different F(16)CuPc thin films. Therefore, we suggest that for organic films with weak intermolecular interactions, such as F(16)CuPc, optimized microscopic molecular-scale parameters are highly important for efficient long-range charge transport in the macroscopic devices.

  15. Comparison of vibrational conductivity and radiative energy transfer methods

    NASA Astrophysics Data System (ADS)

    Le Bot, A.

    2005-05-01

    This paper is concerned with the comparison of two methods well suited for the prediction of the wideband response of built-up structures subjected to high-frequency vibrational excitation. The first method is sometimes called the vibrational conductivity method and the second one is rather known as the radiosity method in the field of acoustics, or the radiative energy transfer method. Both are based on quite similar physical assumptions i.e. uncorrelated sources, mean response and high-frequency excitation. Both are based on analogies with some equations encountered in the field of heat transfer. However these models do not lead to similar results. This paper compares the two methods. Some numerical simulations on a pair of plates joined along one edge are provided to illustrate the discussion.

  16. Peculiarities of the Third Natural Frequency Vibrations of a Cantilever for the Improvement of Energy Harvesting

    PubMed Central

    Ostasevicius, Vytautas; Janusas, Giedrius; Milasauskaite, Ieva; Zilys, Mindaugas; Kizauskiene, Laura

    2015-01-01

    This paper focuses on several aspects extending the dynamical efficiency of a cantilever beam vibrating in the third mode. A few ways of producing this mode stimulation, namely vibro-impact or forced excitation, as well as its application for energy harvesting devices are proposed. The paper presents numerical and experimental analyses of novel structural dynamics effects along with an optimal configuration of the cantilever beam. The peculiarities of a cantilever beam vibrating in the third mode are related to the significant increase of the level of deformations capable of extracting significant additional amounts of energy compared to the conventional harvester vibrating in the first mode. Two types of a piezoelectric vibrating energy harvester (PVEH) prototype are analysed in this paper: the first one without electrode segmentation, while the second is segmented using electrode segmentation at the strain nodes of the third vibration mode to achieve effective operation at the third resonant frequency. The results of this research revealed that the voltage generated by any segment of the segmented PVEH prototype excited at the third resonant frequency demonstrated a 3.4–4.8-fold increase in comparison with the non-segmented prototype. Simultaneously, the efficiency of the energy harvester prototype also increased at lower resonant frequencies from 16% to 90%. The insights presented in the paper may serve for the development and fabrication of advanced piezoelectric energy harvesters which would be able to generate a considerably increased amount of electrical energy independently of the frequency of kinematical excitation. PMID:26029948

  17. Eckart frame vibration-rotation Hamiltonians: Contravariant metric tensor

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

    Pesonen, Janne, E-mail: janne.pesonen@helsinki.fi

    2014-02-21

    Eckart frame is a unique embedding in the theory of molecular vibrations and rotations. It is defined by the condition that the Coriolis coupling of the reference structure of the molecule is zero for every choice of the shape coordinates. It is far from trivial to set up Eckart kinetic energy operators (KEOs), when the shape of the molecule is described by curvilinear coordinates. In order to obtain the KEO, one needs to set up the corresponding contravariant metric tensor. Here, I derive explicitly the Eckart frame rotational measuring vectors. Their inner products with themselves give the rotational elements, andmore » their inner products with the vibrational measuring vectors (which, in the absence of constraints, are the mass-weighted gradients of the shape coordinates) give the Coriolis elements of the contravariant metric tensor. The vibrational elements are given as the inner products of the vibrational measuring vectors with themselves, and these elements do not depend on the choice of the body-frame. The present approach has the advantage that it does not depend on any particular choice of the shape coordinates, but it can be used in conjunction with all shape coordinates. Furthermore, it does not involve evaluation of covariant metric tensors, chain rules of derivation, or numerical differentiation, and it can be easily modified if there are constraints on the shape of the molecule. Both the planar and non-planar reference structures are accounted for. The present method is particular suitable for numerical work. Its computational implementation is outlined in an example, where I discuss how to evaluate vibration-rotation energies and eigenfunctions of a general N-atomic molecule, the shape of which is described by a set of local polyspherical coordinates.« less

  18. Dynamics of System of Systems and Applications to Net Zero Energy Facilities

    DTIC Science & Technology

    2017-10-05

    collections and applied it in a variety of ways to energy - related problems. 1. REPORT DATE (DD-MM-YYYY) 4. TITLE AND SUBTITLE 13. SUPPLEMENTARY...UU UU 05-10-2017 1-Oct-2011 30-Sep-2016 Dynamics of System of Systems and Applications to Net Zero Energy Facilities The views, opinions and/or...Research Triangle Park, NC 27709-2211 Koopman operator analysis, Energy systems REPORT DOCUMENTATION PAGE 11. SPONSOR/MONITOR’S REPORT NUMBER(S) 10

  19. Vibrational Energy Distribution Analysis (VEDA): Scopes and limitations

    NASA Astrophysics Data System (ADS)

    Jamróz, Michał H.

    2013-10-01

    The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis.

  20. Implementation of a robust hybrid rotary-translational vibration energy harvester for autonomous self-powered acceleration measurement

    NASA Astrophysics Data System (ADS)

    Payne, Owen R.; Vandewater, Luke A.; Ung, Chandarin; Moss, Scott D.

    2015-04-01

    In this paper, a self-powered wireless sensor node utilising ambient vibrations for power is described. The device consists of a vibration energy harvester, power management system, microcontroller, accelerometer, RF transmitter/receiver and external LED indicators. The vibration energy harvester is adapted from a previously reported hybrid rotary-translational device and uses a pair of copper coil transducers to convert the mechanical energy of a magnetic sphere into usable electricity. The device requires less than 0.8 mW of power to operate continuously in its present setup (with LED indicators off) while measuring acceleration at a sample rate of 200 Hz, with the power source providing 39.7 mW of power from 500 mg excitations at 5.5 Hz. When usable input energy is removed, the device will continue to transmit data for more than 5 minutes.

  1. Simultaneous vibration control and energy harvesting using actor-critic based reinforcement learning

    NASA Astrophysics Data System (ADS)

    Loong, Cheng Ning; Chang, C. C.; Dimitrakopoulos, Elias G.

    2018-03-01

    Mitigating excessive vibration of civil engineering structures using various types of devices has been a conspicuous research topic in the past few decades. Some devices, such as electromagnetic transducers, which have a capability of exerting control forces while simultaneously harvesting energy, have been proposed recently. These devices make possible a self-regenerative system that can semi-actively mitigate structural vibration without the need of external energy. Integrating mechanical, electrical components, and control algorithms, these devices open up a new research domain that needs to be addressed. In this study, the feasibility of using an actor-critic based reinforcement learning control algorithm for simultaneous vibration control and energy harvesting for a civil engineering structure is investigated. The actor-critic based reinforcement learning control algorithm is a real-time, model-free adaptive technique that can adjust the controller parameters based on observations and reward signals without knowing the system characteristics. It is suitable for the control of a partially known nonlinear system with uncertain parameters. The feasibility of implementing this algorithm on a building structure equipped with an electromagnetic damper will be investigated in this study. Issues related to the modelling of learning algorithm, initialization and convergence will be presented and discussed.

  2. Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

    DOE PAGES

    Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas; ...

    2018-06-13

    Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution of photoexcitations for a broad range of molecular systems. Symmetries of the wavefunctions define a specific form of the non-adiabatic coupling that drives quantum transitions between excited states, leading to a collective asymmetric vibrational excitation coupled to the electronic system. This promotes periodic oscillatory evolution of the wavefunctions, preserving specific phase and amplitude relations across the ensemble ofmore » trajectories. The simple model proposed here explains the appearance of coherent exciton-vibrational dynamics due to non-adiabatic transitions, which is universal across multiple molecular systems. The observed relationships between electronic wavefunctions and the resulting functionalities allows us to understand, and potentially manipulate, excited state dynamics and energy transfer in molecular materials.« less

  3. Coherent exciton-vibrational dynamics and energy transfer in conjugated organics

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

    Nelson, Tammie R.; Ondarse-Alvarez, Dianelys; Oldani, Nicolas

    Coherence, signifying concurrent electron-vibrational dynamics in complex natural and man-made systems, is currently a subject of intense study. Understanding this phenomenon is important when designing carrier transport in optoelectronic materials. Here, excited state dynamics simulations reveal a ubiquitous pattern in the evolution of photoexcitations for a broad range of molecular systems. Symmetries of the wavefunctions define a specific form of the non-adiabatic coupling that drives quantum transitions between excited states, leading to a collective asymmetric vibrational excitation coupled to the electronic system. This promotes periodic oscillatory evolution of the wavefunctions, preserving specific phase and amplitude relations across the ensemble ofmore » trajectories. The simple model proposed here explains the appearance of coherent exciton-vibrational dynamics due to non-adiabatic transitions, which is universal across multiple molecular systems. The observed relationships between electronic wavefunctions and the resulting functionalities allows us to understand, and potentially manipulate, excited state dynamics and energy transfer in molecular materials.« less

  4. Electrostatic energy harvesting device with dual resonant structure for wideband random vibration sources at low frequency.

    PubMed

    Zhang, Yulong; Wang, Tianyang; Zhang, Ai; Peng, Zhuoteng; Luo, Dan; Chen, Rui; Wang, Fei

    2016-12-01

    In this paper, we present design and test of a broadband electrostatic energy harvester with a dual resonant structure, which consists of two cantilever-mass subsystems each with a mass attached at the free edge of a cantilever. Comparing to traditional devices with single resonant frequency, the proposed device with dual resonant structure can resonate at two frequencies. Furthermore, when one of the cantilever-masses is oscillating at resonance, the vibration amplitude is large enough to make it collide with the other mass, which provides strong mechanical coupling between the two subsystems. Therefore, this device can harvest a decent power output from vibration sources at a broad frequency range. During the measurement, continuous power output up to 6.2-9.8 μW can be achieved under external vibration amplitude of 9.3 m/s 2 at a frequency range from 36.3 Hz to 48.3 Hz, which means the bandwidth of the device is about 30% of the central frequency. The broad bandwidth of the device provides a promising application for energy harvesting from the scenarios with random vibration sources. The experimental results indicate that with the dual resonant structure, the vibration-to-electricity energy conversion efficiency can be improved by 97% when an external random vibration with a low frequency filter is applied.

  5. U.S. Department of Energy Zero Energy Ready Home Implementation

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

    Rothgeb, Stacey K; Schirber, T.; Mosiman, G.

    The intention of this project is to assist home builders in the upper Midwest in achieving DOE Zero Energy Ready Home program certification, and to document the process and outcomes involved in meeting this rigorous standard. NorthernSTAR, in conjunction with our program partner Building Knowledge, Inc., provided technical support to the builders during the design and construction process. At the time of this publication, four qualifying homes have been completed and an additional three are currently under construction to be completed later this year. Three additional homes were excluded from certification due to the HVAC contractor not completing their requiredmore » credentialing until after completion of the homes, though the energy performance would have otherwise qualified the homes for program certification. Both Amaris Homes and Cobblestone Homes note that participation in the ZERH program provides them with competitive advantage in the market place at reasonable construction costs that also result in extremely satisfied clients who are willing to recommend the builders to friends and family.« less

  6. Quantum principle of sensing gravitational waves: From the zero-point fluctuations to the cosmological stochastic background of spacetime

    NASA Astrophysics Data System (ADS)

    Quiñones, Diego A.; Oniga, Teodora; Varcoe, Benjamin T. H.; Wang, Charles H.-T.

    2017-08-01

    We carry out a theoretical investigation on the collective dynamics of an ensemble of correlated atoms, subject to both vacuum fluctuations of spacetime and stochastic gravitational waves. A general approach is taken with the derivation of a quantum master equation capable of describing arbitrary confined nonrelativistic matter systems in an open quantum gravitational environment. It enables us to relate the spectral function for gravitational waves and the distribution function for quantum gravitational fluctuations and to indeed introduce a new spectral function for the zero-point fluctuations of spacetime. The formulation is applied to two-level identical bosonic atoms in an off-resonant high-Q cavity that effectively inhibits undesirable electromagnetic delays, leading to a gravitational transition mechanism through certain quadrupole moment operators. The overall relaxation rate before reaching equilibrium is found to generally scale collectively with the number N of atoms. However, we are also able to identify certain states of which the decay and excitation rates with stochastic gravitational waves and vacuum spacetime fluctuations amplify more significantly with a factor of N2. Using such favorable states as a means of measuring both conventional stochastic gravitational waves and novel zero-point spacetime fluctuations, we determine the theoretical lower bounds for the respective spectral functions. Finally, we discuss the implications of our findings on future observations of gravitational waves of a wider spectral window than currently accessible. Especially, the possible sensing of the zero-point fluctuations of spacetime could provide an opportunity to generate initial evidence and further guidance of quantum gravity.

  7. 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

  8. Finite-temperature H behaviors in tungsten and molybdenum: first-principles total energy and vibration spectrum calculations

    NASA Astrophysics Data System (ADS)

    Liu, Yue-Lin; Ding, Fang; Luo, G.-N.; Chen, Chang-An

    2017-12-01

    We have carried out systematic first-principles total energy and vibration spectrum calculations to investigate the finite-temperature H dissolution behaviors in tungsten and molybdenum, which are considered promising candidates for the first wall in nuclear fusion reactors. The temperature effect is considered by the lattice expansion and phonon vibration. We demonstrate that the H Gibbs energy of formation in both tetrahedral and octahedral interstitial positions depends strongly on the temperature. The H Gibbs energy of formation under one atmosphere of pressure increases significantly with increasing temperature. The phonon vibration contribution plays a decisive role in the H Gibbs energy of formation with the increasing temperature. Using the predicted H Gibbs energy of formation, our calculated H concentrations in both metals are about one or two orders of magnitude lower than the experimental data at temperature range from 900 to 2400 K. Such a discrepancy can be reasonably explained by the defect-capturing effect.

  9. Intramolecular and intermolecular vibrational energy relaxation of CH 2I 2 dissolved in supercritical fluid

    NASA Astrophysics Data System (ADS)

    Sekiguchi, K.; Shimojima, A.; Kajimoto, O.

    2002-04-01

    A pump-probe experiment was performed to examine vibrational population relaxation of diiodomethane (CH 2I 2) molecule dissolved in supercritical CO 2. Using an apparatus with femtosecond time resolution, we observed the contributions of intramolecular vibrational energy redistribution (IVR) and intermolecular vibrational energy transfer (VET) separately. IVR and VET rates were measured with varying solvent densities at a constant temperature. It is shown that the IVR rate is not density dependent while the VET rate increases with increasing density from 0.4 to 0.8 g cm-3. This observation suggests that the rate of the VET process is determined by solute-solvent collisions whereas the IVR rate is not much affected by solute-solvent interaction.

  10. Simulation analysis of space remote sensing image quality degradation induced by satellite platform vibration

    NASA Astrophysics Data System (ADS)

    Yang, Feng; Zhang, Xiaofang; Huang, Yu; Hao, Weiwei; Guo, Baiwei

    2012-11-01

    Satellite platform vibration causes the image quality to be degraded, it is necessary to study its influence on image quality. The forms of Satellite platform vibration consist of linear vibration, sinusoidal vibration and random vibration. Based on Matlab & Zemax, the simulation system has been developed for simulating impact caused by satellite platform vibration on image quality. Dynamic Data Exchange is used for the communication between Matlab and Zemax. The data of sinusoidal vibration are produced by sinusoidal curve with specific amplitude and frequency. The data of random vibration are obtained by combining sinusoidal signals with 10Hz, 100Hz and 200Hz's frequency, 100, 12, 1.9's amplitude and white noise with zero mean value. Satellite platform vibration data which produced by Matlab are added to the optical system, and its point spread function can be obtained by Zemax. Blurred image can be gained by making the convolution of PSF and the original image. The definition of the original image and the blurred image are evaluated by using average gradient values of image gray. The impact caused by the sine and random vibration of six DOFs on the image quality are respectively simulated. The simulation result reveal that the decenter of X-, Y-, Z- direction and the tilt of Z-direction have a little effect on image quality, while the tilt of X-, Y- direction make image quality seriously degraded. Thus, it can be concluded that correcting the error of satellite platform vibration by FSM is a viable and effective way.

  11. Isoelectric points and points of zero charge of metal (hydr)oxides: 50years after Parks' review.

    PubMed

    Kosmulski, Marek

    2016-12-01

    The pH-dependent surface charging of metal (hydr)oxides is reviewed on the occasion of the 50th anniversary of the publication by G.A. Parks: "Isoelectric points of solid oxides, solid hydroxides, and aqueous hydroxo complex systems" in Chemical Reviews. The point of zero charge (PZC) and isoelectric point (IEP) became standard parameters to characterize metal oxides in aqueous dispersions, and they define adsorption (surface excess) of ions, stability against coagulation, rheological properties of dispersions, etc. They are commonly used in many branches of science including mineral processing, soil science, materials science, geochemistry, environmental engineering, and corrosion science. Parks established standard procedures and experimental conditions which are required to obtain reliable and reproducible values of PZC and IEP. The field is very active, and the number of related papers exceeds 300 a year, and the standards established by Parks remain still valid. Relevant experimental techniques improved over the years, especially the measurements of electrophoretic mobility became easier and more reliable, are the numerical values of PZC and IEP compiled by Parks were confirmed by contemporary publications with a few exceptions. The present paper is an up-to-date compilation of the values of PZC and IEP of metal oxides. Unlike in former reviews by the same author, which were more comprehensive, only limited number of selected results are presented and discussed here. On top of the results obtained by means of classical methods (titration and electrokinetic methods), new methods and correlations found over the recent 50years are presented. Copyright © 2016 Elsevier B.V. All rights reserved.

  12. Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes

    PubMed Central

    Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

    2015-01-01

    The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines. PMID:26703623

  13. Segmentation of a Vibro-Shock Cantilever-Type Piezoelectric Energy Harvester Operating in Higher Transverse Vibration Modes.

    PubMed

    Zizys, Darius; Gaidys, Rimvydas; Dauksevicius, Rolanas; Ostasevicius, Vytautas; Daniulaitis, Vytautas

    2015-12-23

    The piezoelectric transduction mechanism is a common vibration-to-electric energy harvesting approach. Piezoelectric energy harvesters are typically mounted on a vibrating host structure, whereby alternating voltage output is generated by a dynamic strain field. A design target in this case is to match the natural frequency of the harvester to the ambient excitation frequency for the device to operate in resonance mode, thus significantly increasing vibration amplitudes and, as a result, energy output. Other fundamental vibration modes have strain nodes, where the dynamic strain field changes sign in the direction of the cantilever length. The paper reports on a dimensionless numerical transient analysis of a cantilever of a constant cross-section and an optimally-shaped cantilever with the objective to accurately predict the position of a strain node. Total effective strain produced by both cantilevers segmented at the strain node is calculated via transient analysis and compared to the strain output produced by the cantilevers segmented at strain nodes obtained from modal analysis, demonstrating a 7% increase in energy output. Theoretical results were experimentally verified by using open-circuit voltage values measured for the cantilevers segmented at optimal and suboptimal segmentation lines.

  14. Experimental energy harvesting from fluid flow by using two vibrating masses

    NASA Astrophysics Data System (ADS)

    Nishi, Yoshiki; Fukuda, Kengo; Shinohara, Wataru

    2017-04-01

    In this study, an experiment was performed to determine how the addition of a second degree of freedom to a vibratory system affects its energy extraction from a surrounding fluid flow. A circular cylinder was submerged underwater and subjected to flow, and another cylinder mounted on springs was inserted between the submerged cylinder and a generator. The experiment results demonstrated that vortex-induced vibration occurred at frequencies that were locked-in to the first and second natural modes for reduced velocity ranges of 5.0-9.0 and greater than 12.0, respectively. The output voltages were particularly high when the vibration frequency was locked-in to that of the second natural mode. It was found that application of energy extraction using a system with two degrees of freedom can widen the range of reduced velocity within which power extraction is effective.

  15. Analysis of vibrational-translational energy transfer using the direct simulation Monte Carlo method

    NASA Technical Reports Server (NTRS)

    Boyd, Iain D.

    1991-01-01

    A new model is proposed for energy transfer between the vibrational and translational modes for use in the direct simulation Monte Carlo method (DSMC). The model modifies the Landau-Teller theory for a harmonic oscillator and the rate transition is related to an experimental correlation for the vibrational relaxation time. Assessment of the model is made with respect to three different computations: relaxation in a heat bath, a one-dimensional shock wave, and hypersonic flow over a two-dimensional wedge. These studies verify that the model achieves detailed balance, and excellent agreement with experimental data is obtained in the shock wave calculation. The wedge flow computation reveals that the usual phenomenological method for simulating vibrational nonequilibrium in the DSMC technique predicts much higher vibrational temperatures in the wake region.

  16. DOE Zero Energy Ready Home Case Study: Amaris Homes, Afton Model

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

    Pacific Northwest National Laboratory

    Amaris Homes built this 3,734-ft2 home in Afton, Minnesota, to the performance criteria of the DOE Zero Energy Ready Home (ZERH) program. A high-efficiency gas boiler provides hot water for the zoned radiant floor system as well as for faucets and showers. A high-efficiency heat pump provides zoned cooling.

  17. Dynamics and control of high precision magnetically levitated vibration isolation systems

    NASA Technical Reports Server (NTRS)

    Youcef-Toumi, K.; Yeh, T-J.

    1992-01-01

    Vibration control of flexible structures has received a great deal of interest in recent years. Several authors have investigated this topic in the areas of robot manipulators, space structures, and flexible rotors. Key issues associated with the dynamics and control of vibration isolation systems are addressed. Among other important issues to consider in the control of such systems, the location and number of actuators and sensors are essential to effectively control and suppress vibration. We first address the selection of proper actuator and sensor locations leading to a controllable and observable system. The Rayleigh-Ritz modal analysis method is used to develop a lumped-parameter model of a flexible vibration isolation table top. This model is then used to investigate the system's controllability and observability including the coupling effects introduced by the magnetic bearing. This analysis results in necessary and sufficient conditions for proper selection of actuator and sensor locations. These locations are also important for both controller system's complexity and stability of point of views. A favorable pole-zero plot of the open loop transfer functions is presented. Necessary and sufficient conditions for reducing the controller complexity are derived. The results are illustrated by examples using approximate mode shape functions.

  18. Vibrational energy distribution analysis (VEDA): scopes and limitations.

    PubMed

    Jamróz, Michał H

    2013-10-01

    The principle of operations of the VEDA program written by the author for Potential Energy Distribution (PED) analysis of theoretical vibrational spectra is described. Nowadays, the PED analysis is indispensible tool in serious analysis of the vibrational spectra. To perform the PED analysis it is necessary to define 3N-6 linearly independent local mode coordinates. Already for 20-atomic molecules it is a difficult task. The VEDA program reads the input data automatically from the Gaussian program output files. Then, VEDA automatically proposes an introductory set of local mode coordinates. Next, the more adequate coordinates are proposed by the program and optimized to obtain maximal elements of each column (internal coordinate) of the PED matrix (the EPM parameter). The possibility for an automatic optimization of PED contributions is a unique feature of the VEDA program absent in any other programs performing PED analysis. Copyright © 2013 Elsevier B.V. All rights reserved.

  19. Initial Business Case Analysis of Two Integrated Heat Pump HVAC Systems for Near-Zero-Energy Homes

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

    Baxter, Van D

    2006-11-01

    development. Eleven system concepts with central air distribution ducting and nine multi-zone systems were selected and their annual and peak demand performance estimated for five locations: Atlanta (mixed-humid), Houston (hot-humid), Phoenix (hot-dry), San Francisco (marine), and Chicago (cold). Performance was estimated by simulating the systems using the TRNSYS simulation engine (Solar Energy Laboratory et al. 2006) in two 1800-ft{sup 2} houses--a Building America (BA) benchmark house and a prototype NZEH taken from BEopt results at the take-off (or crossover) point (i.e., a house incorporating those design features such that further progress towards ZEH is through the addition of photovoltaic power sources, as determined by current BEopt analyses conducted by NREL). Results were summarized in a project report, 'HVAC Equipment Design options for Near-Zero-Energy Homes--A Stage 2 Scoping Assessment,' ORNL/TM-2005/194 (Baxter 2005). The 2005 study report describes the HVAC options considered, the ranking criteria used, and the system rankings by priority. Table 1 summarizes the energy savings potential of the highest scoring options from the 2005 study for all five locations.« less

  20. Enhanced Flexibility of the O2 + N2 Interaction and Its Effect on Collisional Vibrational Energy Exchange.

    PubMed

    Garcia, E; Laganà, A; Pirani, F; Bartolomei, M; Cacciatore, M; Kurnosov, A

    2016-07-14

    Prompted by a comparison of measured and computed rate coefficients of Vibration-to-Vibration and Vibration-to-Translation energy transfer in O2 + N2 non-reactive collisions, extended semiclassical calculations of the related cross sections were performed to rationalize the role played by attractive and repulsive components of the interaction on two different potential energy surfaces. By exploiting the distributed concurrent scheme of the Grid Empowered Molecular Simulator we extended the computational work to quasiclassical techniques, investigated in this way more in detail the underlying microscopic mechanisms, singled out the interaction components facilitating the energy transfer, improved the formulation of the potential, and performed additional calculations that confirmed the effectiveness of the improvement introduced.

  1. Design and parametric study on energy harvesting from bridge vibration using tuned dual-mass damper systems

    NASA Astrophysics Data System (ADS)

    Takeya, Kouichi; Sasaki, Eiichi; Kobayashi, Yusuke

    2016-01-01

    A bridge vibration energy harvester has been proposed in this paper using a tuned dual-mass damper system, named hereafter Tuned Mass Generator (TMG). A linear electromagnetic transducer has been applied to harvest and make use of the unused reserve of energy the aforementioned damper system absorbs. The benefits of using dual-mass systems over single-mass systems for power generation have been clarified according to the theory of vibrations. TMG parameters have been determined considering multi-domain parameters, and TMG has been tuned using a newly proposed parameter design method. Theoretical analysis results have shown that for effective energy harvesting, it is essential that TMG has robustness against uncertainties in bridge vibrations and tuning errors, and the proposed parameter design method for TMG has demonstrated this feature.

  2. Lifshitz transitions and zero point lattice fluctuations in sulfur hydride showing near room temperature superconductivity

    NASA Astrophysics Data System (ADS)

    Bianconi, Antonio; Jarlborg, Thomas

    2015-11-01

    Emerets's experiments on pressurized sulfur hydride have shown that H3S metal has the highest known superconducting critical temperature Tc = 203 K. The Emerets data show pressure induced changes of the isotope coefficient between 0.25 and 0.5, in disagreement with Eliashberg theory which predicts a nearly constant isotope coefficient.We assign the pressure dependent isotope coefficient to Lifshitz transitions induced by pressure and zero point lattice fluctuations. It is known that pressure could induce changes of the topology of the Fermi surface, called Lifshitz transitions, but were neglected in previous papers on the H3S superconductivity issue. Here we propose thatH3S is a multi-gap superconductor with a first condensate in the BCS regime (located in the large Fermi surface with high Fermi energy) which coexists with second condensates in the BCS-BEC crossover regime (located on the Fermi surface spots with small Fermi energy) near the and Mpoints.We discuss the Bianconi-Perali-Valletta (BPV) superconductivity theory to understand superconductivity in H3S since the BPV theory includes the corrections of the chemical potential due to pairing and the configuration interaction between different condensates, neglected by the Eliashberg theory. These two terms in the BPV theory give the shape resonance in superconducting gaps, similar to Feshbach resonance in ultracold fermionic gases, which is known to amplify the critical temperature. Therefore this work provides some key tools useful in the search for new room temperature superconductors.

  3. A converged calculation of the energy barrier to internal rotation in the ethylene-sulfur dioxide dimer

    NASA Astrophysics Data System (ADS)

    Resende, Stella M.; De Almeida, Wagner B.; van Duijneveldt-van de Rijdt, Jeanne G. C. M.; van Duijneveldt, Frans B.

    2001-08-01

    Geometrical parameters for the equilibrium (MIN) and lowest saddle-point (TS) geometries of the C2H4⋯SO2 dimer, and the corresponding binding energies, were calculated using the Hartree-Fock and correlated levels of ab initio theory, in basis sets ranging from the D95(d,p) double-zeta basis set to the aug-cc-pVQZ correlation consistent basis set. An assessment of the effect of the basis set superposition error (BSSE) on these results was made. The dissociation energy from the lowest vibrational state was estimated to be 705±100 cm-1 at the basis set limit, which is well within the range expected from experiment. The barrier to internal rotation was found to be 53±5 cm-1, slightly higher than the (revised) experimental result of 43 cm-1, probably due to zero-point vibrational effects. Our results clearly show that, in direct contrast with recent ideas, the BSSE correction affects differentially the MIN and TS binding energies and so has to be included in the calculation of small energy barriers such as that in the C2H4⋯SO2 dimer. Previous reports of positive MP2 frozen-core binding energies for this complex in basis D95(d,p) are confirmed. The anomalies are shown to be an artifact arising from an incorrect removal of virtual orbitals by the default frozen-core option in the GAUSSIAN program.

  4. The origins of intra- and inter-molecular vibrational couplings: A case study of H{sub 2}O-Ar on full and reduced-dimensional potential energy surface

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

    Hou, Dan; Ma, Yong-Tao; Zhang, Xiao-Long

    2016-01-07

    The origin and strength of intra- and inter-molecular vibrational coupling is difficult to probe by direct experimental observations. However, explicitly including or not including some specific intramolecular vibrational modes to study intermolecular interaction provides a precise theoretical way to examine the effects of anharmonic coupling between modes. In this work, a full-dimension intra- and inter-molecular ab initio potential energy surface (PES) for H{sub 2}O–Ar, which explicitly incorporates interdependence on the intramolecular (Q{sub 1},  Q{sub 2},  Q{sub 3}) normal-mode coordinates of the H{sub 2}O monomer, has been calculated. In addition, four analytic vibrational-quantum-state-specific PESs are obtained by least-squares fitting vibrationally averagedmore » interaction energies for the (v{sub 1},  v{sub 2},  v{sub 3}) =  (0,  0,  0), (0,  0,  1), (1,  0,  0), (0,  1,  0) states of H{sub 2}O to the three-dimensional Morse/long-range potential function. Each vibrationally averaged PES fitted to 442 points has root-mean-square (rms) deviation smaller than 0.15 cm{sup −1}, and required only 58 parameters. With the 3D PESs of H{sub 2}O–Ar dimer system, we employed the combined radial discrete variable representation/angular finite basis representation method and Lanczos algorithm to calculate rovibrational energy levels. This showed that the resulting vibrationally averaged PESs provide good representations of the experimental infrared data, with rms discrepancies smaller than 0.02 cm{sup −1} for all three rotational branches of the asymmetric stretch fundamental transitions. The infrared band origin shifts associated with three fundamental bands of H{sub 2}O in H{sub 2}O–Ar complex are predicted for the first time and are found to be in good agreement with the (extrapolated) experimental values. Upon introduction of additional intramolecular degrees of freedom into the intermolecular potential energy surface, there

  5. Three-part joint modeling methods for complex functional data mixed with zero-and-one-inflated proportions and zero-inflated continuous outcomes with skewness.

    PubMed

    Li, Haocheng; Staudenmayer, John; Wang, Tianying; Keadle, Sarah Kozey; Carroll, Raymond J

    2018-02-20

    We take a functional data approach to longitudinal studies with complex bivariate outcomes. This work is motivated by data from a physical activity study that measured 2 responses over time in 5-minute intervals. One response is the proportion of time active in each interval, a continuous proportions with excess zeros and ones. The other response, energy expenditure rate in the interval, is a continuous variable with excess zeros and skewness. This outcome is complex because there are 3 possible activity patterns in each interval (inactive, partially active, and completely active), and those patterns, which are observed, induce both nonrandom and random associations between the responses. More specifically, the inactive pattern requires a zero value in both the proportion for active behavior and the energy expenditure rate; a partially active pattern means that the proportion of activity is strictly between zero and one and that the energy expenditure rate is greater than zero and likely to be moderate, and the completely active pattern means that the proportion of activity is exactly one, and the energy expenditure rate is greater than zero and likely to be higher. To address these challenges, we propose a 3-part functional data joint modeling approach. The first part is a continuation-ratio model to reorder the ordinal valued 3 activity patterns. The second part models the proportions when they are in interval (0,1). The last component specifies the skewed continuous energy expenditure rate with Box-Cox transformations when they are greater than zero. In this 3-part model, the regression structures are specified as smooth curves measured at various time points with random effects that have a correlation structure. The smoothed random curves for each variable are summarized using a few important principal components, and the association of the 3 longitudinal components is modeled through the association of the principal component scores. The difficulties in

  6. Kinetic model for the vibrational energy exchange in flowing molecular gas mixtures. Ph.D. Thesis

    NASA Technical Reports Server (NTRS)

    Offenhaeuser, F.

    1987-01-01

    The present study is concerned with the development of a computational model for the description of the vibrational energy exchange in flowing gas mixtures, taking into account a given number of energy levels for each vibrational degree of freedom. It is possible to select an arbitrary number of energy levels. The presented model uses values in the range from 10 to approximately 40. The distribution of energy with respect to these levels can differ from the equilibrium distribution. The kinetic model developed can be employed for arbitrary gaseous mixtures with an arbitrary number of vibrational degrees of freedom for each type of gas. The application of the model to CO2-H2ON2-O2-He mixtures is discussed. The obtained relations can be utilized in a study of the suitability of radiation-related transitional processes, involving the CO2 molecule, for laser applications. It is found that the computational results provided by the model agree very well with experimental data obtained for a CO2 laser. Possibilities for the activation of a 16-micron and 14-micron laser are considered.

  7. Vibrational energy transfer between carbon nanotubes and nonaqueous solvents: a molecular dynamics study.

    PubMed

    Nelson, Tammie R; Chaban, Vitaly V; Prezhdo, Victor V; Prezhdo, Oleg V

    2011-05-12

    We report molecular dynamics (MD) simulation of energy exchange between single-walled carbon nanotubes (CNTs) and two aprotic solvents, acetonitrile and cyclohexane. Following our earlier study of hydrated CNTs, we find that the time scales and molecular mechanisms of the energy transfer are largely independent of the nature of the surrounding medium, and therefore, should hold for other media including polymer matrices and DNA. The vibrational energy exchange between CNT and solvents exhibits two time-scales. Over half of the energy is transferred in less than one picosecond, indicating that the dominant exchange mechanism is inertial relaxation. It occurs by collisions of solvent molecules with CNT walls, facilitated by the short-range Lennard-Jones interaction. Additional several picoseconds are required for the remainder of the vibrational energy exchange, corresponding to the diffusive relaxation mechanism and involving collective molecular motions. The faster stage of the CNT-solvent energy exchange occurs on the same time-scale, and therefore, competes with the vibrational energy relaxation inside CNTs. The energy exchange time-scales are significantly influenced by the arrangement of solvent molecules inside CNTs. Generally, the effects of confinement on the dynamics can be rationalized by analysis of the solvent structure. For the same CNT diameter, the extent of the confinement effect strongly depends on the size of the solvent molecules. Icelike properties in water seen in small CNTs disappear in CNTs with intermediate diameters. In acetonitrile and cyclohexane, medium size CNTs still show strong confinement effects. Rotational motions of acetonitrile molecules are inhibited, and the cyclohexane density is dramatically decreased. The disbalance between the local temperatures of the inside and outside regions of the solvent equilibrates through a tube-mediated interaction, rather than by a direct coupling between the two solvent subsystems. In all cases

  8. A Design Study Of A Wireless Power Transfer System For Use To Transfer Energy From A Vibration Energy Harvester

    NASA Astrophysics Data System (ADS)

    Grabham, N. J.; Harden, C.; Vincent, D.; Beeby, S. P.

    2016-11-01

    A wirelessly powered remote sensor node is presented along with its design process. The purpose of the node is the further expansion of the sensing capabilities of the commercial Perpetuum system used for condition monitoring on trains and rolling stock which operates using vibration energy harvesting. Surplus harvested vibration energy is transferred wirelessly to a remote satellite sensor to allow measurements over a wider area to be made. This additional data is to be used for long term condition monitoring. Performance measurements made on the prototype remote sensor node are reported and advantages and disadvantages of using the same RF frequency for power and data transfer are identified.

  9. Net Zero Fort Carson: Integrating Energy, Water, and Waste Strategies to Lower the Environmental Impact of a Military Base

    EPA Science Inventory

    Military bases resemble small cities and face similar sustainability challenges. As pilot studies in the U.S. Army Net Zero program, 17 locations are moving to 100% renewable energy, zero depletion of water resources, and/or zero waste to landfill by 2020. Some bases target net z...

  10. Benchmark solution for vibrations from a moving point source in a tunnel embedded in a half-space

    NASA Astrophysics Data System (ADS)

    Yuan, Zonghao; Boström, Anders; Cai, Yuanqiang

    2017-01-01

    A closed-form semi-analytical solution for the vibrations due to a moving point load in a tunnel embedded in a half-space is given in this paper. The tunnel is modelled as an elastic hollow cylinder and the ground surrounding the tunnel as a linear viscoelastic material. The total wave field in the half-space with a cylindrical hole is represented by outgoing cylindrical waves and down-going plane waves. To apply the boundary conditions on the ground surface and at the tunnel-soil interface, the transformation properties between the plane and cylindrical wave functions are employed. The proposed solution can predict the ground vibration from an underground railway tunnel of circular cross-section with a reasonable computational effort and can serve as a benchmark solution for other computational methods. Numerical results for the ground vibrations on the free surface due to a moving constant load and a moving harmonic load applied at the tunnel invert are presented for different load velocities and excitation frequencies. It is found that Rayleigh waves play an important role in the ground vibrations from a shallow tunnel.

  11. Resonant paramagnetic enhancement of the thermal and zero-point Nyquist noise

    NASA Astrophysics Data System (ADS)

    França, H. M.; Santos, R. B. B.

    1999-01-01

    The interaction between a very thin macroscopic solenoid, and a single magnetic particle precessing in a external magnetic field B0, is described by taking into account the thermal and the zero-point fluctuations of stochastic electrodynamics. The inductor belongs to a RLC circuit without batteries and the random motion of the magnetic dipole generates in the solenoid a fluctuating current Idip( t), and a fluctuating voltage εdip( t), with spectral distribution quite different from the Nyquist noise. We show that the mean square value < Idip2> presents an enormous variation when the frequency of precession approaches the frequency of the circuit, but it is still much smaller than the Nyquist current in the circuit. However, we also show that < Idip2> can reach measurable values if the inductor is interacting with a macroscopic sample of magnetic particles (atoms or nuclei) which are close enough to its coils.

  12. Triboelectric nanogenerator built on suspended 3D spiral structure as vibration and positioning sensor and wave energy harvester.

    PubMed

    Hu, Youfan; Yang, Jin; Jing, Qingshen; Niu, Simiao; Wu, Wenzhuo; Wang, Zhong Lin

    2013-11-26

    An unstable mechanical structure that can self-balance when perturbed is a superior choice for vibration energy harvesting and vibration detection. In this work, a suspended 3D spiral structure is integrated with a triboelectric nanogenerator (TENG) for energy harvesting and sensor applications. The newly designed vertical contact-separation mode TENG has a wide working bandwidth of 30 Hz in low-frequency range with a maximum output power density of 2.76 W/m(2) on a load of 6 MΩ. The position of an in-plane vibration source was identified by placing TENGs at multiple positions as multichannel, self-powered active sensors, and the location of the vibration source was determined with an error less than 6%. The magnitude of the vibration is also measured by the output voltage and current signal of the TENG. By integrating the TENG inside a buoy ball, wave energy harvesting at water surface has been demonstrated and used for lighting illumination light, which shows great potential applications in marine science and environmental/infrastructure monitoring.

  13. A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

    NASA Astrophysics Data System (ADS)

    Dhote, Sharvari; Zu, Jean; Zhu, Yang

    2015-04-01

    In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first three vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.

  14. Vibrational energy transport in acetylbenzonitrile described by an ab initio-based quantum tier model

    NASA Astrophysics Data System (ADS)

    Fujisaki, Hiroshi; Yagi, Kiyoshi; Kikuchi, Hiroto; Takami, Toshiya; Stock, Gerhard

    2017-01-01

    Performing comprehensive quantum-chemical calculations, a vibrational Hamiltonian of acetylbenzonitrile is constructed, on the basis of which a quantum-mechanical "tier model" is developed that describes the vibrational dynamics following excitation of the CN stretch mode. Taking into account 36 vibrational modes and cubic and quartic anharmonic couplings between up to three different modes, the tier model calculations are shown to qualitatively reproduce the main findings of the experiments of Rubtsov and coworkers (2011), including the energy relaxation of the initially excited CN mode and the structure-dependent vibrational transport. Moreover, the calculations suggest that the experimentally measured cross-peak among the CN and CO modes does not correspond to direct excitation of the CO normal mode but rather reflects excited low-frequency vibrations that anharmonically couple to the CO mode. Complementary quasiclassical trajectory calculations are found to be in good overall agreement with the quantum calculations.

  15. New electron-energy transfer rates for vibrational excitation of O2

    NASA Astrophysics Data System (ADS)

    Jones, D. B.; Campbell, L.; Bottema, M. J.; Brunger, M. J.

    2003-09-01

    We report on our computation of electron-energy transfer rates for vibrational excitation of O2. This work was necessitated by inadequacies in the electron-impact cross section databases employed in previous studies and, in one case, an inaccurate approximate formulation to the rate equation. Both these inadequacies led to incorrect energy transfer rates being published in the literature. We also demonstrate the importance of using cross sections that encompass an energy range that is extended enough to appropriately describe the environment under investigation.

  16. Excitation of vibrational quanta in furfural by intermediate-energy electrons

    NASA Astrophysics Data System (ADS)

    Jones, D. B.; Neves, R. F. C.; Lopes, M. C. A.; da Costa, R. F.; Varella, M. T. do N.; Bettega, M. H. F.; Lima, M. A. P.; García, G.; Blanco, F.; Brunger, M. J.

    2015-12-01

    We report cross sections for electron-impact excitation of vibrational quanta in furfural, at intermediate incident electron energies (20, 30, and 40 eV). The present differential cross sections are measured over the scattered electron angular range 10°-90°, with corresponding integral cross sections subsequently being determined. Furfural is a viable plant-derived alternative to petrochemicals, being produced via low-temperature plasma treatment of biomass. Current yields, however, need to be significantly improved, possibly through modelling, with the present cross sections being an important component of such simulations. To the best of our knowledge, there are no other cross sections for vibrational excitation of furfural available in the literature, so the present data are valuable for this important molecule.

  17. Quasi-classical trajectory study of the role of vibrational and translational energy in the Cl(2P) + NH3 reaction.

    PubMed

    Monge-Palacios, M; Corchado, J C; Espinosa-Garcia, J

    2012-05-28

    A detailed state-to-state dynamics study was performed to analyze the effects of vibrational excitation and translational energy on the dynamics of the Cl((2)P) + NH(3)(v) gas-phase reaction, effects which are connected to such issues as mode selectivity and Polanyi's rules. This reaction evolves along two deep wells in the entry and exit channels. At low and high collision energies quasi-classical trajectory calculations were performed on an analytical potential energy surface previously developed by our group, together with a simplified model surface in which the reactant well is removed to analyze the influence of this well. While at high energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity by a factor ≈1.1-2.9 with respect to the vibrational ground-state, at low energy the opposite behaviour is found (factor ≈ 0.4-0.9). However, when the simplified model surface is used at low energy the independent vibrational excitation of all NH(3)(v) modes increases the reactivity, showing that the behaviour at low energies is a direct consequence of the existence of the reactant well. Moreover, we find that this reaction exhibits negligible mode selectivity, first because the independent excitation of the N-H symmetric and asymmetric stretch modes, which lie within 200 cm(-1) of each other, leads to reactions with similar reaction probabilities, and second because the vibrational excitation of the reactive N-H stretch mode is only partially retained in the products. For this "late transition-state" reaction, we also find that vibrational energy is more effective in driving the reaction than an equivalent amount of energy in translation, consistent with an extension of Polanyi's rules. Finally, we find that the non-reactive events, Cl((2)P)+NH(3)(v) → Cl((2)P) + NH(3)(v'), lead to a great number of populated vibrational states in the NH(3)(v') product, even starting from the NH(3)(v = 0) vibrational ground state at low energies

  18. Theoretical modeling and experimental validation of a torsional piezoelectric vibration energy harvesting system

    NASA Astrophysics Data System (ADS)

    Qian, Feng; Zhou, Wanlu; Kaluvan, Suresh; Zhang, Haifeng; Zuo, Lei

    2018-04-01

    Vibration energy harvesting has been extensively studied in recent years to explore a continuous power source for sensor networks and low-power electronics. Torsional vibration widely exists in mechanical engineering; however, it has not yet been well exploited for energy harvesting. This paper presents a theoretical model and an experimental validation of a torsional vibration energy harvesting system comprised of a shaft and a shear mode piezoelectric transducer. The piezoelectric transducer position on the surface of the shaft is parameterized by two variables that are optimized to obtain the maximum power output. The piezoelectric transducer can work in d 15 mode (pure shear mode), coupled mode of d 31 and d 33, and coupled mode of d 33, d 31 and d 15, respectively, when attached at different angles. Approximate expressions of voltage and power are derived from the theoretical model, which gave predictions in good agreement with analytical solutions. Physical interpretations on the implicit relationship between the power output and the position parameters of the piezoelectric transducer is given based on the derived approximate expression. The optimal position and angle of the piezoelectric transducer is determined, in which case, the transducer works in the coupled mode of d 15, d 31 and d 33.

  19. Energy harvesting from wood floor vibration using a piezoelectric generator

    Treesearch

    Jiangming Kan; Robert J. Ross; Xiping Wang; Wenbin Li

    2017-01-01

    Vibration can occur in wood floor systems as a consequence of a variety of human activities, ranging from common daily movements associated with individuals living in homes to high-intensity activities associated with sporting events that are held in large sports arenas. For example, the potential for harvesting energy from a wooden floor system in public buildings...

  20. Design of energy harvesting systems for harnessing vibrational motion from human and vehicular motion

    NASA Astrophysics Data System (ADS)

    Wickenheiser, Adam; Garcia, Ephrahim

    2010-04-01

    In much of the vibration-based energy harvesting literature, devices are modeled, designed, and tested for dissipating energy across a resistive load at a single base excitation frequency. This paper presents several practical scenarios germane to tracking, sensing, and wireless communication on humans and land vehicles. Measured vibrational data from these platforms are used to provide a time-varying, broadband input to the energy harvesting system. Optimal power considerations are given for several circuit topologies, including a passive rectifier circuit and active, switching methods. Under various size and mass constraints, the optimal design is presented for two scenarios: walking and idling a car. The frequency response functions are given alongside time histories of the power harvested using the experimental base accelerations recorded. The issues involved in designing an energy harvester for practical (i.e. timevarying, non-sinusoidal) applications are discussed.

  1. Global Nonlinear Analysis of Piezoelectric Energy Harvesting from Ambient and Aeroelastic Vibrations

    NASA Astrophysics Data System (ADS)

    Abdelkefi, Abdessattar

    Converting vibrations to a usable form of energy has been the topic of many recent investigations. The ultimate goal is to convert ambient or aeroelastic vibrations to operate low-power consumption devices, such as microelectromechanical systems, heath monitoring sensors, wireless sensors or replacing small batteries that have a finite life span or would require hard and expensive maintenance. The transduction mechanisms used for transforming vibrations to electric power include: electromagnetic, electrostatic, and piezoelectric mechanisms. Because it can be used to harvest energy over a wide range of frequencies and because of its ease of application, the piezoelectric option has attracted significant interest. In this work, we investigate the performance of different types of piezoelectric energy harvesters. The objective is to design and enhance the performance of these harvesters. To this end, distributed-parameter and phenomenological models of these harvesters are developed. Global analysis of these models is then performed using modern methods of nonlinear dynamics. In the first part of this Dissertation, global nonlinear distributed-parameter models for piezoelectric energy harvesters under direct and parametric excitations are developed. The method of multiple scales is then used to derive nonlinear forms of the governing equations and associated boundary conditions, which are used to evaluate their performance and determine the effects of the nonlinear piezoelectric coefficients on their behavior in terms of softening or hardening. In the second part, we assess the influence of the linear and nonlinear parameters on the dynamic behavior of a wing-based piezoaeroelastic energy harvester. The system is composed of a rigid airfoil that is constrained to pitch and plunge and supported by linear and nonlinear torsional and flexural springs with a piezoelectric coupling attached to the plunge degree of freedom. Linear analysis is performed to determine the

  2. Predicting Energy Performance of a Net-Zero Energy Building: A Statistical Approach

    PubMed Central

    Kneifel, Joshua; Webb, David

    2016-01-01

    Performance-based building requirements have become more prevalent because it gives freedom in building design while still maintaining or exceeding the energy performance required by prescriptive-based requirements. In order to determine if building designs reach target energy efficiency improvements, it is necessary to estimate the energy performance of a building using predictive models and different weather conditions. Physics-based whole building energy simulation modeling is the most common approach. However, these physics-based models include underlying assumptions and require significant amounts of information in order to specify the input parameter values. An alternative approach to test the performance of a building is to develop a statistically derived predictive regression model using post-occupancy data that can accurately predict energy consumption and production based on a few common weather-based factors, thus requiring less information than simulation models. A regression model based on measured data should be able to predict energy performance of a building for a given day as long as the weather conditions are similar to those during the data collection time frame. This article uses data from the National Institute of Standards and Technology (NIST) Net-Zero Energy Residential Test Facility (NZERTF) to develop and validate a regression model to predict the energy performance of the NZERTF using two weather variables aggregated to the daily level, applies the model to estimate the energy performance of hypothetical NZERTFs located in different cities in the Mixed-Humid climate zone, and compares these estimates to the results from already existing EnergyPlus whole building energy simulations. This regression model exhibits agreement with EnergyPlus predictive trends in energy production and net consumption, but differs greatly in energy consumption. The model can be used as a framework for alternative and more complex models based on the

  3. Predicting Energy Performance of a Net-Zero Energy Building: A Statistical Approach.

    PubMed

    Kneifel, Joshua; Webb, David

    2016-09-01

    Performance-based building requirements have become more prevalent because it gives freedom in building design while still maintaining or exceeding the energy performance required by prescriptive-based requirements. In order to determine if building designs reach target energy efficiency improvements, it is necessary to estimate the energy performance of a building using predictive models and different weather conditions. Physics-based whole building energy simulation modeling is the most common approach. However, these physics-based models include underlying assumptions and require significant amounts of information in order to specify the input parameter values. An alternative approach to test the performance of a building is to develop a statistically derived predictive regression model using post-occupancy data that can accurately predict energy consumption and production based on a few common weather-based factors, thus requiring less information than simulation models. A regression model based on measured data should be able to predict energy performance of a building for a given day as long as the weather conditions are similar to those during the data collection time frame. This article uses data from the National Institute of Standards and Technology (NIST) Net-Zero Energy Residential Test Facility (NZERTF) to develop and validate a regression model to predict the energy performance of the NZERTF using two weather variables aggregated to the daily level, applies the model to estimate the energy performance of hypothetical NZERTFs located in different cities in the Mixed-Humid climate zone, and compares these estimates to the results from already existing EnergyPlus whole building energy simulations. This regression model exhibits agreement with EnergyPlus predictive trends in energy production and net consumption, but differs greatly in energy consumption. The model can be used as a framework for alternative and more complex models based on the

  4. Phonon self-energy corrections to non-zero wavevector phonon modes in single-layer graphene

    NASA Astrophysics Data System (ADS)

    Araujo, Paulo; Mafra, Daniela; Sato, Kentaro; Saito, Richiiro; Kong, Jing; Dresselhaus, Mildred

    2012-02-01

    Phonon self-energy corrections have mostly been studied theoretically and experimentally for phonon modes with zone-center (q = 0) wave-vectors. Here, gate-modulated Raman scattering is used to study phonons of a single layer of graphene (1LG) in the frequency range from 2350 to 2750 cm-1, which shows the G* and the G'-band features originating from a double-resonant Raman process with q 0. The observed phonon renormalization effects are different from what is observed for the zone-center q = 0 case. To explain our experimental findings, we explored the phonon self-energy for the phonons with non-zero wave-vectors (q 0) in 1LG in which the frequencies and decay widths are expected to behave oppositely to the behavior observed in the corresponding zone-center q = 0 processes. Within this framework, we resolve the identification of the phonon modes contributing to the G* Raman feature at 2450 cm-1 to include the iTO+LA combination modes with q 0 and the 2iTO overtone modes with q = 0, showing both to be associated with wave-vectors near the high symmetry point K in the Brillouin zone.

  5. Free-vibration acoustic resonance of a nonlinear elastic bar

    NASA Astrophysics Data System (ADS)

    Tarumi, Ryuichi; Oshita, Yoshihito

    2011-02-01

    Free-vibration acoustic resonance of a one-dimensional nonlinear elastic bar was investigated by direct analysis in the calculus of variations. The Lagrangian density of the bar includes a cubic term of the deformation gradient, which is responsible for both geometric and constitutive nonlinearities. By expanding the deformation function into a complex Fourier series, we derived the action integral in an analytic form and evaluated its stationary conditions numerically with the Ritz method for the first three resonant vibration modes. This revealed that the bar shows the following prominent nonlinear features: (i) amplitude dependence of the resonance frequency; (ii) symmetry breaking in the vibration pattern; and (iii) excitation of the high-frequency mode around nodal-like points. Stability of the resonant vibrations was also addressed in terms of a convex condition on the strain energy density.

  6. Harvesting energy from the vibration of a passing train using a single-degree-of-freedom oscillator

    NASA Astrophysics Data System (ADS)

    Gatti, G.; Brennan, M. J.; Tehrani, M. G.; Thompson, D. J.

    2016-01-01

    With the advent of wireless sensors, there has been an increasing amount of research in the area of energy harvesting, particularly from vibration, to power these devices. An interesting application is the possibility of harvesting energy from the track-side vibration due to a passing train, as this energy could be used to power remote sensors mounted on the track for strutural health monitoring, for example. This paper describes a fundamental study to determine how much energy could be harvested from a passing train. Using a time history of vertical vibration measured on a sleeper, the optimum mechanical parameters of a linear energy harvesting device are determined. Numerical and analytical investigations are both carried out. It is found that the optimum amount of energy harvested per unit mass is proportional to the product of the square of the input acceleration amplitude and the square of the input duration. For the specific case studied, it was found that the maximum energy that could be harvested per unit mass of the oscillator is about 0.25 J/kg at a frequency of about 17 Hz. The damping ratio for the optimum harvester was found to be about 0.0045, and the corresponding amplitude of the relative displacement of the mass is approximately 5 mm.

  7. 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.

  8. Overcharging and charge reversal in the electrical double layer around the point of zero charge.

    PubMed

    Guerrero-García, G Iván; González-Tovar, Enrique; Chávez-Páez, Martín; Lozada-Cassou, Marcelo

    2010-02-07

    The ionic adsorption around a weakly charged spherical colloid, immersed in size-asymmetric 1:1 and 2:2 salts, is studied. We use the primitive model (PM) of an electrolyte to perform Monte Carlo simulations as well as theoretical calculations by means of the hypernetted chain/mean spherical approximation (HNC/MSA) and the unequal-radius modified Gouy-Chapman (URMGC) integral equations. Structural quantities such as the radial distribution functions, the integrated charge, and the mean electrostatic potential are reported. Our Monte Carlo "experiments" evidence that near the point of zero charge, the smallest ionic species is preferentially adsorbed onto the macroparticle, independently of the sign of the charge carried by this tiniest electrolytic component, giving rise to the appearance of the phenomena of charge reversal (CR) and overcharging (OC). Accordingly, colloidal CR, due to an excessive attachment of counterions, is observed when the macroion is slightly charged and the coions are larger than the counterions. In the opposite situation, i.e., if the counterions are larger than the coions, the central macroion acquires additional like-charge (coions) and hence becomes "overcharged," a feature theoretically predicted in the past [F. Jiménez-Angeles and M. Lozada-Cassou, J. Phys. Chem. B 108, 7286 (2004)]. In other words, here we present the first simulation data on OC in the PM electrical double layer, showing that close to the point of zero charge, this novel effect surges as a consequence of the ionic size asymmetry. We also find that the HNC/MSA theory captures well the CR and OC phenomena exhibited by the computer experiments, especially as the macroion's charge increases. On the contrary, even if URMGC also displays CR and OC, its predictions do not compare favorably with the Monte Carlo data, evidencing that the inclusion of hard-core correlations in Monte Carlo and HNC/MSA enhances and extends those effects. We explain our findings in terms of the

  9. Intermediate energy cross sections for electron-impact vibrational-excitation of pyrimidine

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

    Jones, D. B.; Ellis-Gibbings, L.; García, G.

    2015-09-07

    We report differential cross sections (DCSs) and integral cross sections (ICSs) for electron-impact vibrational-excitation of pyrimidine, at incident electron energies in the range 15–50 eV. The scattered electron angular range for the DCS measurements was 15°–90°. The measurements at the DCS-level are the first to be reported for vibrational-excitation in pyrimidine via electron impact, while for the ICS we extend the results from the only previous condensed-phase study [P. L. Levesque, M. Michaud, and L. Sanche, J. Chem. Phys. 122, 094701 (2005)], for electron energies ⩽12 eV, to higher energies. Interestingly, the trend in the magnitude of the lower energymore » condensed-phase ICSs is much smaller when compared to the corresponding gas phase results. As there is no evidence for the existence of any shape-resonances, in the available pyrimidine total cross sections [Baek et al., Phys. Rev. A 88, 032702 (2013); Fuss et al., ibid. 88, 042702 (2013)], between 10 and 20 eV, this mismatch in absolute magnitude between the condensed-phase and gas-phase ICSs might be indicative for collective-behaviour effects in the condensed-phase results.« less

  10. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer.

    PubMed

    Kitamura, Tatsuya; Ohtani, Keisuke

    2015-01-01

    This paper presents a method of measuring the vibration patterns on facial surfaces by using a scanning laser Doppler vibrometer (LDV). The surfaces of the face, neck, and body vibrate during phonation and, according to Titze (2001), these vibrations occur when aerodynamic energy is efficiently converted into acoustic energy at the glottis. A vocalist's vibration velocity patterns may therefore indicate his or her phonatory status or singing skills. LDVs enable laser-based non-contact measurement of the vibration velocity and displacement of a certain point on a vibrating object, and scanning LDVs permit multipoint measurements. The benefits of scanning LDVs originate from the facts that they do not affect the vibrations of measured objects and that they can rapidly measure the vibration patterns across planes. A case study is presented herein to demonstrate the method of measuring vibration velocity patterns with a scanning LDV. The objective of the experiment was to measure the vibration velocity differences between the modal and falsetto registers while three professional soprano singers sang sustained vowels at four pitch frequencies. The results suggest that there is a possibility that pitch frequency are correlated with vibration velocity. However, further investigations are necessary to clarify the relationships between vibration velocity patterns and phonation status and singing skills.

  11. Non-contact measurement of facial surface vibration patterns during singing by scanning laser Doppler vibrometer

    PubMed Central

    Kitamura, Tatsuya; Ohtani, Keisuke

    2015-01-01

    This paper presents a method of measuring the vibration patterns on facial surfaces by using a scanning laser Doppler vibrometer (LDV). The surfaces of the face, neck, and body vibrate during phonation and, according to Titze (2001), these vibrations occur when aerodynamic energy is efficiently converted into acoustic energy at the glottis. A vocalist's vibration velocity patterns may therefore indicate his or her phonatory status or singing skills. LDVs enable laser-based non-contact measurement of the vibration velocity and displacement of a certain point on a vibrating object, and scanning LDVs permit multipoint measurements. The benefits of scanning LDVs originate from the facts that they do not affect the vibrations of measured objects and that they can rapidly measure the vibration patterns across planes. A case study is presented herein to demonstrate the method of measuring vibration velocity patterns with a scanning LDV. The objective of the experiment was to measure the vibration velocity differences between the modal and falsetto registers while three professional soprano singers sang sustained vowels at four pitch frequencies. The results suggest that there is a possibility that pitch frequency are correlated with vibration velocity. However, further investigations are necessary to clarify the relationships between vibration velocity patterns and phonation status and singing skills. PMID:26579054

  12. Vibrational spectroscopy of (SO4(2-)).(H2O)n clusters, n=1-5: harmonic and anharmonic calculations and experiment.

    PubMed

    Miller, Yifat; Chaban, Galina M; Zhou, Jia; Asmis, Knut R; Neumark, Daniel M; Gerber, R Benny

    2007-09-07

    The vibrational spectroscopy of (SO4(2-)).(H2O)n is studied by theoretical calculations for n=1-5, and the results are compared with experiments for n=3-5. The calculations use both ab initio MP2 and DFT/B3LYP potential energy surfaces. Both harmonic and anharmonic calculations are reported, the latter with the CC-VSCF method. The main findings are the following: (1) With one exception (H2O bending mode), the anharmonicity of the observed transitions, all in the experimental window of 540-1850 cm(-1), is negligible. The computed anharmonic coupling suggests that intramolecular vibrational redistribution does not play any role for the observed linewidths. (2) Comparison with experiment at the harmonic level of computed fundamental frequencies indicates that MP2 is significantly more accurate than DFT/B3LYP for these systems. (3) Strong anharmonic effects are, however, calculated for numerous transitions of these systems, which are outside the present observation window. These include fundamentals as well as combination modes. (4) Combination modes for the n=1 and n=2 clusters are computed. Several relatively strong combination transitions are predicted. These show strong anharmonic effects. (5) An interesting effect of the zero point energy (ZPE) on structure is found for (SO4(2-)).(H2O)(5): The global minimum of the potential energy corresponds to a C(s) structure, but with incorporation of ZPE the lowest energy structure is C2v, in accordance with experiment. (6) No stable structures were found for (OH-).(HSO4-).(H2O)n, for n

  13. A nonlinear multi-mode wideband piezoelectric vibration-based energy harvester using compliant orthoplanar spring

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

    Dhote, Sharvari, E-mail: sharvari.dhote@mail.utoronto.ca; Zu, Jean; Zhu, Yang

    2015-04-20

    In this paper, a nonlinear wideband multi-mode piezoelectric vibration-based energy harvester (PVEH) is proposed based on a compliant orthoplanar spring (COPS), which has an advantage of providing multiple vibration modes at relatively low frequencies. The PVEH is made of a tri-leg COPS flexible structure, where three fixed-guided beams are capable of generating strong nonlinear oscillations under certain base excitation. A prototype harvester was fabricated and investigated through both finite-element analysis and experiments. The frequency response shows multiple resonance which corresponds to a hardening type of nonlinear resonance. By adding masses at different locations on the COPS structure, the first threemore » vibration modes are brought close to each other, where the three hardening nonlinear resonances provide a wide bandwidth for the PVEH. The proposed PVEH has enhanced performance of the energy harvester in terms of a wide frequency bandwidth and a high-voltage output under base excitations.« less

  14. Reducing the cost of using collocation to compute vibrational energy levels: Results for CH2NH.

    PubMed

    Avila, Gustavo; Carrington, Tucker

    2017-08-14

    In this paper, we improve the collocation method for computing vibrational spectra that was presented in the work of Avila and Carrington, Jr. [J. Chem. Phys. 143, 214108 (2015)]. Known quadrature and collocation methods using a Smolyak grid require storing intermediate vectors with more elements than points on the Smolyak grid. This is due to the fact that grid labels are constrained among themselves and basis labels are constrained among themselves. We show that by using the so-called hierarchical basis functions, one can significantly reduce the memory required. In this paper, the intermediate vectors have only as many elements as the Smolyak grid. The ideas are tested by computing energy levels of CH 2 NH.

  15. Use of a single trajectory to study product energy partitioning in unimolecular dissociation: mass effects for halogenated alkanes.

    PubMed

    Sun, Lipeng; Park, Kyoyeon; Song, Kihyung; Setser, Donald W; Hase, William L

    2006-02-14

    A single trajectory (ST) direct dynamics approach is compared with quasiclassical trajectory (QCT) direct dynamics calculations for determining product energy partitioning in unimolecular dissociation. Three comparisons are made by simulating C(2)H(5)F-->HF + C(2)H(4) product energy partitioning for the MP26-31G(*) and MP26-311 + + G(**) potential energy surfaces (PESs) and using the MP26-31G(*) PES for C(2)H(5)F dissociation as a model to simulate CHCl(2)CCl(3)-->HCl + C(2)Cl(4) dissociation and its product energy partitioning. The trajectories are initiated at the transition state with fixed energy in reaction-coordinate translation E(t) (double dagger). The QCT simulations have zero-point energy (ZPE) in the vibrational modes orthogonal to the reaction coordinate, while there is no ZPE for the STs. A semiquantitative agreement is obtained between the ST and QCT average percent product energy partitionings. The ST approach is used to study mass effects for product energy partitioning in HX(X = F or Cl) elimination from halogenated alkanes by using the MP26-31G(*) PES for C(2)H(5)F dissociation and varying the masses of the C, H, and F atoms. There is, at most, only a small mass effect for partitioning of energy to HX vibration and rotation. In contrast, there are substantial mass effects for partitioning to relative translation and the polyatomic product's vibration and rotation. If the center of mass of the polyatomic product is located away from the C atom from which HX recoils, the polyatomic has substantial rotation energy. Polyatomic products, with heavy atoms such as Cl atoms replacing the H atoms, receive substantial vibration energy that is primarily transferred to the wag-bend motions. For E(t) (double dagger) of 1.0 kcalmol, the ST calculations give average percent partitionings to relative translation, polyatomic vibration, polyatomic rotation, HX vibration, and HX rotation of 74.9%, 6.8%, 1.5%, 14.4%, and 2.4% for C(2)H(5)F dissociation and 39.7%, 38

  16. A budget of energy transfer in a sustained vocal folds vibration in glottis

    NASA Astrophysics Data System (ADS)

    Zhang, Lucy; Yang, Jubiao; Krane, Michael

    2016-11-01

    A set of force and energy balance equations using the control volume approach is derived based on the first principles of physics for a sustained vocal folds vibration in glottis. The control volume analysis is done for compressible airflow in a moving and deforming control volume in the vicinity of the vocal folds. The interaction between laryngeal airflow and vocal folds are successfully simulated using the modified Immersed Finite Element Method (mIFEM), a fully coupled approach to simulate fluid-structure interactions. Detailed mathematical terms are separated out for deeper physical understanding and utilization of mechanical energy is quantified with the derived equation. The results show that majority of energy input is consumed for driving laryngeal airflow, while a smaller portion is for compensating viscous losses in and sustaining the vibration of the vocal folds. We acknowledge the funding support of NIH 2R01DC005642-10A1.

  17. Vibration energy harvesting based on integrated piezoelectric components operating in different modes.

    PubMed

    Hu, Junhui; Jong, Januar; Zhao, Chunsheng

    2010-01-01

    To increase the vibration energy-harvesting capability of the piezoelectric generator based on a cantilever beam, we have proposed a piezoelectric generator that not only uses the strain change of piezoelectric components bonded on a cantilever beam, but also employs the weights at the tip of the cantilever beam to hit piezoelectric components located on the 2 sides of weights. A prototype of the piezoelectric generator has been fabricated and its characteristics have been measured and analyzed. The experimental results show that the piezoelectric components operating in the hit mode can substantially enhance the energy harvesting of the piezoelectric generator on a cantilever beam. Two methods are used and compared in the management of rectified output voltages from different groups of piezoelectric components. In one of them, the DC voltages from rectifiers are connected in series, and then the total DC voltage is applied to a capacitor. In another connection, the DC voltage from each group is applied to different capacitors. It is found that 22.3% of the harvested energy is wasted due to the series connection. The total output electric energy of our piezoelectric generator at nonresonance could be up to 43 nJ for one vibration excitation applied by spring, with initial vibration amplitude (0-p) of 18 mm and frequency of 18.5 Hz, when the rectified voltages from different groups of piezoelectric components are connected to their individual capacitors. In addition, the motion and impact of the weights at the tip of the cantilever beam are theoretically analyzed, which well explains the experimental phenomena and suggests the measures to improve the generator.

  18. Low-frequency wideband vibration energy harvesting by using frequency up-conversion and quin-stable nonlinearity

    NASA Astrophysics Data System (ADS)

    Wang, Chen; Zhang, Qichang; Wang, Wei

    2017-07-01

    This work presents models and experiments of an impact-driven and frequency up-converted wideband piezoelectric-based vibration energy harvester with a quintuple-well potential induced by the combination effect of magnetic nonlinearity and mechanical piecewise-linearity. Analysis shows that the interwell motions during coupled vibration period enable to increase electrical power output in comparison to conventional frequency up-conversion technology. Besides, the quintuple-well potential with shallower potential wells could extend the harvester's operating bandwidth to lower frequencies. Experiments demonstrate our proposed approach can dramatically boost the measured power of the energy harvester as much as 35 times while its lower cut-off frequency is two times lower than that of a conventional counterpart. These results reveal our proposed approach shows promise for powering portable wireless smart devices from low-intensity, low-frequency vibration sources.

  19. Modeling of coupling mechanism of wireless power transfer system and vibration phenomenon of receiver-coil in three-coil system

    NASA Astrophysics Data System (ADS)

    Liu, Suqi; Tan, Jianping; Wen, Xue

    2017-11-01

    Wireless power transfer (WPT) via coupled magnetic resonances has become a focus recently, but the mechanisms responsible for such work are uncertain. We found that WPT system is a self-organization system by utilizing self-organization theory to judge. Firstly, the circuit model was established and transfer characteristic of a system was researched by utilizing circuit theories. Thus, with the introduction of entropy variable S, the energy equation of state can be established from the energy of the transmitter side and the energy of the receiver side. According to the energy equation of state, this paper obtains two equations when the reactance of the transmitter side and the receiver side equate to zero respectively. The vibration phenomenon of the receiver-coil in a three-coil WPT system was predicted and explained. Our findings illuminate the unusual self-organization in the WPT system and explain the vibration phenomenon of the receiver-coil in a three-coil WPT system.

  20. Characterization of real-world vibration sources with a view toward optimal energy harvesting architectures

    NASA Astrophysics Data System (ADS)

    Rantz, Robert; Roundy, Shad

    2016-04-01

    A tremendous amount of research has been performed on the design and analysis of vibration energy harvester architectures with the goal of optimizing power output; most studies assume idealized input vibrations without paying much attention to whether such idealizations are broadly representative of real sources. These "idealized input signals" are typically derived from the expected nature of the vibrations produced from a given source. Little work has been done on corroborating these expectations by virtue of compiling a comprehensive list of vibration signals organized by detailed classifications. Vibration data representing 333 signals were collected from the NiPS Laboratory "Real Vibration" database, processed, and categorized according to the source of the signal (e.g. animal, machine, etc.), the number of dominant frequencies, the nature of the dominant frequencies (e.g. stationary, band-limited noise, etc.), and other metrics. By categorizing signals in this way, the set of idealized vibration inputs commonly assumed for harvester input can be corroborated and refined, and heretofore overlooked vibration input types have motivation for investigation. An initial qualitative analysis of vibration signals has been undertaken with the goal of determining how often a standard linear oscillator based harvester is likely the optimal architecture, and how often a nonlinear harvester with a cubic stiffness function might provide improvement. Although preliminary, the analysis indicates that in at least 23% of cases, a linear harvester is likely optimal and in no more than 53% of cases would a nonlinear cubic stiffness based harvester provide improvement.

  1. Motorizing fibres with geometric zero-energy modes

    NASA Astrophysics Data System (ADS)

    Baumann, Arthur; Sánchez-Ferrer, Antoni; Jacomine, Leandro; Martinoty, Philippe; Le Houerou, Vincent; Ziebert, Falko; Kulić, Igor M.

    2018-06-01

    Responsive materials1-3 have been used to generate structures with built-in complex geometries4-6, linear actuators7-9 and microswimmers10-12. These results suggest that complex, fully functional machines composed solely from shape-changing materials might be possible13. Nonetheless, to accomplish rotary motion in these materials still relies on the classical wheel and axle motifs. Here we explore geometric zero-energy modes to elicit rotary motion in elastic materials in the absence of a rigid wheel travelling around an axle. We show that prestrained polymer fibres closed into rings exhibit self-actuation and continuous motion when placed between two heat baths due to elastic deformations that arise from rotational-symmetry breaking around the rod's axis. Our findings illustrate a simple but robust model to create active motion in mechanically prestrained objects.

  2. Two-component, ab initio potential energy surface for CO2-H2O, extension to the hydrate clathrate, CO2@(H2O)20, and VSCF/VCI vibrational analyses of both.

    PubMed

    Wang, Qingfeng Kee; Bowman, Joel M

    2017-10-28

    We report an ab initio, full-dimensional, potential energy surface (PES) for CO 2 -H 2 O, in which two-body interaction energies are fit using a basis of permutationally invariant polynomials and combined with accurate potentials for the non-interacting monomers. This approach which we have termed "plug and play" is extended here to improve the precision of the 2-body fit in the long range. This is done by combining two separate fits. One is a fit to 47 593 2-body energies in the region of strong interaction and approaching the long range, and the second one is a fit to 6244 2-body energies in the long range. The two fits have a region of overlap which permits a smooth switch from one to the other. All energies are obtained at the CCSD(T)-F12b/aug-cc-pVTZ level of theory. Properties of the full PES, i.e., stationary points, harmonic frequencies of the global minimum, etc., are shown to be in excellent agreement with direct CCSD(T)-F12b/aug-cc-pVTZ results. Diffusion Monte Carlo calculations of the dimer zero-point energy (ZPE) are performed, and a dissociation energy, D 0 , of 787 cm -1 is obtained using that ZPE, D e , and the rigorous ZPEs of the monomers. Using a benchmark D e , D 0 is 758 cm -1 . Vibrational self-consistent field (VSCF)/virtual state configuration interaction (VCI) MULTIMODE calculations of intramolecular fundamentals are reported and are in good agreement with available experimental results. Finally, the full dimer PES is combined with an existing ab initio water potential to develop a potential for the CO 2 hydrate clathrate CO 2 (H 2 O) 20 (5 12 water cage). A full normal-mode analysis of this hydrate clathrate is reported as are local-monomer VSCF/VCI calculations of the fundamentals of CO 2 .

  3. Variational study on the vibrational level structure and IVR behavior of highly vibrationally excited S0 formaldehyde.

    PubMed

    Rashev, Svetoslav; Moule, David C

    2012-02-15

    We perform large scale converged variational vibrational calculations on S(0) formaldehyde up to very high excess vibrational energies (E(v)), E(v)∼17,000cm(-1), using our vibrational method, consisting of a specific search/selection/Lanczos iteration procedure. Using the same method we investigate the vibrational level structure and intramolecular vibrational redistribution (IVR) characteristics for various vibrational levels in this energy range in order to assess the onset of IVR. Copyright © 2011 Elsevier B.V. All rights reserved.

  4. Non-classicality of the molecular vibrations assisting exciton energy transfer at room temperature

    PubMed Central

    O’Reilly, Edward J.; Olaya-Castro, Alexandra

    2014-01-01

    Advancing the debate on quantum effects in light-initiated reactions in biology requires clear identification of non-classical features that these processes can exhibit and utilize. Here we show that in prototype dimers present in a variety of photosynthetic antennae, efficient vibration-assisted energy transfer in the sub-picosecond timescale and at room temperature can manifest and benefit from non-classical fluctuations of collective pigment motions. Non-classicality of initially thermalized vibrations is induced via coherent exciton–vibration interactions and is unambiguously indicated by negativities in the phase–space quasi-probability distribution of the effective collective mode coupled to the electronic dynamics. These quantum effects can be prompted upon incoherent input of excitation. Our results therefore suggest that investigation of the non-classical properties of vibrational motions assisting excitation and charge transport, photoreception and chemical sensing processes could be a touchstone for revealing a role for non-trivial quantum phenomena in biology. PMID:24402469

  5. A Study on Design and Analysis of Hybrid Vibration Damper with Energy Harvesting and Optimal Damping Effect

    NASA Astrophysics Data System (ADS)

    Hanumantha Rao, T. V.; Srinivasa Rao, M. S. S.; Apparao, B. V.; Satyanarayana, K.

    2014-04-01

    The basic purpose of a damper is to reduce the vibration and to have a better ride comfort, road handling and safety to the rider. Recent developments show that an active vibration damper can effectively work much better than a passive damper. The effectiveness and reliability can be further enhanced by using hybrid dampers, which is a combination of active and passive dampers. But the need to have energy optimization in any field need not be stressed. Consequently, novel suspension concepts are required, not only to improve the vehicle's dynamic performance, but also to see that the energy generated during vibration can be harvested by utilizing regeneration functions. Hence if a hybrid damper with energy harvesting capability be designed, it would serve both purposes. In the hybrid damper a combination of hydraulic damper to act as a passive damper and an electromagnetic (EM) damper to act as an active damper is considered. The hydraulic system has more reliability and is time tested and the EM system acts as a dynamic vibration system as well as energy harvester. In this study a hybrid EM damper is modeled, analyzed and validity is shown for frequency response functions and energy balance for its active use. It is also shown how the effectiveness of the suspension system can be enhanced by using a hybrid damper.

  6. Relative electronic and free energies of octane's unique conformations

    NASA Astrophysics Data System (ADS)

    Kirschner, Karl N.; Heiden, Wolfgang; Reith, Dirk

    2017-06-01

    This study reports the geometries and electronic energies of n-octane's unique conformations using perturbation methods that best mimic CCSD(T) results. In total, the fully optimised minima of n-butane (2 conformations), n-pentane (4 conformations), n-hexane (12 conformations) and n-octane (96 conformations) were investigated at several different theory levels and basis sets. We find that DF-MP2.5/aug-cc-pVTZ is in very good agreement with the more expensive CCSD(T) results. At this level, we can clearly confirm the 96 stable minima which were previously found using a reparameterised density functional theory (DFT). Excellent agreement was found between their DFT results and our DF-MP2.5 perturbation results. Subsequent Gibbs free energy calculations, using scaled MP2/aug-cc-pVTZ zero-point vibrational energy and frequencies, indicate a significant temperature dependency of the relative energies, with a change in the predicted global minimum. The results of this work will be important for future computational investigations of fuel-related octane reactions and for optimisation of molecular force fields (e.g. lipids).

  7. Zero Energy Is an A+ for Education: Discovery Elementary

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

    Torcellini, Paul A

    Currently experiencing a population boom, Arlington County is facing massive growth in the next decade and is seeking to add half a million square feet in educational facilities. During competitive design procurement, one of the teams suggested a zero energy goal could be accomplished within the given budget. Proponents at the district level who had been championing energy efficiency were receptive because sustainability was a core value of the project from the start, but they were skeptical that it could be done within the budget aimed at LEED Silver. Not only did the project end up coming under budget, includingmore » the solar array, but the building is more efficient than the originally predicted. Now Discovery saves $100,000 per year in utility costs, enough to cover the salaries of two teachers.« less

  8. Zero-moment point determination of worst-case manoeuvres leading to vehicle wheel lift

    NASA Astrophysics Data System (ADS)

    Lapapong, S.; Brown, A. A.; Swanson, K. S.; Brennan, S. N.

    2012-01-01

    This paper proposes a method to evaluate vehicle rollover propensity based on a frequency-domain representation of the zero-moment point (ZMP). Unlike other rollover metrics such as the static stability factor, which is based on the steady-state behaviour, and the load transfer ratio, which requires the calculation of tyre forces, the ZMP is based on a simplified kinematic model of the vehicle and the analysis of the contact point of the vehicle relative to the edge of the support polygon. Previous work has validated the use of the ZMP experimentally in its ability to predict wheel lift in the time domain. This work explores the use of the ZMP in the frequency domain to allow a chassis designer to understand how operating conditions and vehicle parameters affect rollover propensity. The ZMP analysis is then extended to calculate worst-case sinusoidal manoeuvres that lead to untripped wheel lift, and the analysis is tested across several vehicle configurations and compared with that of the standard Toyota J manoeuvre.

  9. The potential of net zero energy buildings (NZEBs) concept at design stage for healthcare buildings towards sustainable development

    NASA Astrophysics Data System (ADS)

    Hazli Abdellah, Roy; Asrul Nasid Masrom, Md; Chen, Goh Kai; Mohamed, Sulzakimin; Omar, Roshartini

    2017-11-01

    The focus on net-zero energy buildings (NZEBs) has been widely analysed and discussed particularly when European Union Parliament are progressively moving towards regulation that promotes the improvement of energy efficiency (EE). Additionally, it also to reduce energy consumption through the recast of the EU Directive on Energy Performance of Buildings (EPBD) in which all new buildings to be “nearly Zero-Energy” Buildings by 2020. Broadly, there is a growing trend to explore the feasibility of net zero energy in healthcare sector as the level energy consumption for healthcare sector is found significantly high. Besides that, healthcare buildings energy consumption also exceeds of many other nondomestic building types, and this shortcoming is still undetermined yet especially for developing countries. This paper aims to review the potential of NZEBs in healthcare buildings by considering its concept in design features. Data are gathered through a comprehensive energy management literature review from previous studies. The review is vital to encourage construction players to increase their awareness, practices, and implementation of NZEBs in healthcare buildings. It suggests that NZEBs concept has a potential to be adapted in healthcare buildings through emphasizing of passive approach as well as the utilization of energy efficiency systems and renewable energy systems in buildings. This paper will provide a basis knowledge for construction key players mainly architects to promote NZEBs concept at design stage for healthcare buildings development.

  10. Solar Assisted Ground Source Heat Pump Performance in Nearly Zero Energy Building in Baltic Countries

    NASA Astrophysics Data System (ADS)

    Januševičius, Karolis; Streckienė, Giedrė

    2013-12-01

    In near zero energy buildings (NZEB) built in Baltic countries, heat production systems meet the challenge of large share domestic hot water demand and high required heating capacity. Due to passive solar design, cooling demand in residential buildings also needs an assessment and solution. Heat pump systems are a widespread solution to reduce energy use. A combination of heat pump and solar thermal collectors helps to meet standard requirements and increases the share of renewable energy use in total energy balance of country. The presented paper describes a simulation study of solar assisted heat pump systems carried out in TRNSYS. The purpose of this simulation was to investigate how the performance of a solar assisted heat pump combination varies in near zero energy building. Results of three systems were compared to autonomous (independent) systems simulated performance. Different solar assisted heat pump design solutions with serial and parallel solar thermal collector connections to the heat pump loop were modelled and a passive cooling possibility was assessed. Simulations were performed for three Baltic countries: Lithuania, Latvia and Estonia.

  11. Energy Expenditure and Substrate Oxidation in Response to Side-Alternating Whole Body Vibration across Three Commonly-Used Vibration Frequencies

    PubMed Central

    Fares, Elie-Jacques; Charrière, Nathalie; Montani, Jean-Pierre; Schutz, Yves; Dulloo, Abdul G.; Miles-Chan, Jennifer L.

    2016-01-01

    Background and Aim There is increasing recognition about the importance of enhancing energy expenditure (EE) for weight control through increases in low-intensity physical activities comparable with daily life (1.5–4 METS). Whole-body vibration (WBV) increases EE modestly and could present both a useful adjuvant for obesity management and tool for metabolic phenotyping. However, it is unclear whether a “dose-response” exists between commonly-used vibration frequencies (VF) and EE, nor if WBV influences respiratory quotient (RQ), and hence substrate oxidation. We aimed to investigate the EE-VF and RQ-VF relationships across three different frequencies (30, 40, and 50Hz). Methods EE and RQ were measured in 8 healthy young adults by indirect calorimetry at rest, and subsequently during side-alternating WBV at one of 3 VFs (30, 40, and 50 Hz). Each frequency was assessed over 5 cycles of intermittent WBV (30s vibration/30s rest), separated by 5 min seated rest. During the WBV participants stood on the platform with knees flexed sufficiently to maintain comfort, prevent transmission of vibration to the upper body, and minimise voluntary physical exertion. Repeatability was assessed across 3 separate days in a subset of 4 individuals. In order to assess any sequence/habituation effect, an additional group of 6 men underwent 5 cycles of intermittent WBV (30s vibration/30s rest) at 40 Hz, separated by 5 min seated rest. Results Side-alternating WBV increased EE relative to standing, non-vibration levels (+36%, p<0.001). However, no differences in EE were observed across VFs. Similarly, no effect of VF on RQ was found, nor did WBV alter RQ relative to standing without vibration. Conclusion No relationship could be demonstrated between EE and VF in the range of 30-50Hz, and substrate oxidation did not change in response to WBV. Furthermore, the thermogenic effect of intermittent WBV, whilst robust, was quantitatively small (<2 METS). PMID:26974147

  12. Energy Expenditure and Substrate Oxidation in Response to Side-Alternating Whole Body Vibration across Three Commonly-Used Vibration Frequencies.

    PubMed

    Fares, Elie-Jacques; Charrière, Nathalie; Montani, Jean-Pierre; Schutz, Yves; Dulloo, Abdul G; Miles-Chan, Jennifer L

    2016-01-01

    There is increasing recognition about the importance of enhancing energy expenditure (EE) for weight control through increases in low-intensity physical activities comparable with daily life (1.5-4 METS). Whole-body vibration (WBV) increases EE modestly and could present both a useful adjuvant for obesity management and tool for metabolic phenotyping. However, it is unclear whether a "dose-response" exists between commonly-used vibration frequencies (VF) and EE, nor if WBV influences respiratory quotient (RQ), and hence substrate oxidation. We aimed to investigate the EE-VF and RQ-VF relationships across three different frequencies (30, 40, and 50Hz). EE and RQ were measured in 8 healthy young adults by indirect calorimetry at rest, and subsequently during side-alternating WBV at one of 3 VFs (30, 40, and 50 Hz). Each frequency was assessed over 5 cycles of intermittent WBV (30s vibration/30s rest), separated by 5 min seated rest. During the WBV participants stood on the platform with knees flexed sufficiently to maintain comfort, prevent transmission of vibration to the upper body, and minimise voluntary physical exertion. Repeatability was assessed across 3 separate days in a subset of 4 individuals. In order to assess any sequence/habituation effect, an additional group of 6 men underwent 5 cycles of intermittent WBV (30s vibration/30s rest) at 40 Hz, separated by 5 min seated rest. Side-alternating WBV increased EE relative to standing, non-vibration levels (+36%, p<0.001). However, no differences in EE were observed across VFs. Similarly, no effect of VF on RQ was found, nor did WBV alter RQ relative to standing without vibration. No relationship could be demonstrated between EE and VF in the range of 30-50Hz, and substrate oxidation did not change in response to WBV. Furthermore, the thermogenic effect of intermittent WBV, whilst robust, was quantitatively small (<2 METS).

  13. Theoretical characterization of the minimum energy path for hydrogen atom addition to N2 - Implications for the unimolecular lifetime of HN2

    NASA Technical Reports Server (NTRS)

    Walch, Stephen P.; Duchovic, Ronald J.; Rohlfing, Celeste Mcmichael

    1989-01-01

    Results are reported from CASSCF externally contracted CI ab initio computations of the minimum-energy path for the addition of H to N2. The theoretical basis and numerical implementation of the computations are outlined, and the results are presented in extensive tables and graphs and characterized in detail. The zero-point-corrected barrier for HN2 dissociation is estimated as 8.5 kcal/mol, and the lifetime of the lowest-lying quasi-bound vibrational state of HN2 is found to be between 88 psec and 5.8 nsec (making experimental observation of this species very difficult).

  14. DOE Zero Energy Ready Home Case Study: Cobblestone Homes — 2014 Model Home, Midland, MI

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

    none,

    2014-09-01

    This builder's first DOE Zero Energy Ready Home won a Custom Builder award in the 2014 Housing Innovation Awards, scored HERS 49 without PV or HERS 44 with 1.4 kW of PV, and served as a prototype and energy efficiency demonstration model while performance testing was conducted.

  15. Zero-mode waveguides

    DOEpatents

    Levene, Michael J.; Korlach, Jonas; Turner, Stephen W.; Craighead, Harold G.; Webb, Watt W.

    2007-02-20

    The present invention is directed to a method and an apparatus for analysis of an analyte. The method involves providing a zero-mode waveguide which includes a cladding surrounding a core where the cladding is configured to preclude propagation of electromagnetic energy of a frequency less than a cutoff frequency longitudinally through the core of the zero-mode waveguide. The analyte is positioned in the core of the zero-mode waveguide and is then subjected, in the core of the zero-mode waveguide, to activating electromagnetic radiation of a frequency less than the cut-off frequency under conditions effective to permit analysis of the analyte in an effective observation volume which is more compact than if the analysis were carried out in the absence of the zero-mode waveguide.

  16. Introduction to Cost Control Strategies for Zero Energy Buildings: High-Performance Design and Construction on a Budget (Fact Sheet)

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

    Not Available

    2014-09-01

    Momentum behind zero energy building design and construction is increasing, presenting a tremendous opportunity for advancing energy performance in the commercial building industry. At the same time, there is a lingering perception that zero energy buildings must be cost prohibitive or limited to showcase projects. Fortunately, an increasing number of projects are demonstrating that high performance can be achieved within typical budgets. This factsheet highlights replicable, recommended strategies for achieving high performance on a budget, based on experiences from past projects.

  17. Parametric Study and Optimization of a Piezoelectric Energy Harvester from Flow Induced Vibration

    NASA Astrophysics Data System (ADS)

    Ashok, P.; Jawahar Chandra, C.; Neeraj, P.; Santhosh, B.

    2018-02-01

    Self-powered systems have become the need of the hour and several devices and techniques were proposed in favour of this crisis. Among the various sources, vibrations, being the most practical scenario, is chosen in the present study to investigate for the possibility of harvesting energy. Various methods were devised to trap the energy generated by vibrating bodies, which would otherwise be wasted. One such concept is termed as flow-induced vibration which involves the flow of a fluid across a bluff body that oscillates due to a phenomenon known as vortex shedding. These oscillations can be converted into electrical energy by the use of piezoelectric patches. A two degree of freedom system containing a cylinder as the primary mass and a cantilever beam as the secondary mass attached with a piezoelectric circuit, was considered to model the problem. Three wake oscillator models were studied in order to determine the one which can generate results with high accuracy. It was found that Facchinetti model produced better results than the other two and hence a parametric study was performed to determine the favourable range of the controllable variables of the system. A fitness function was formulated and optimization of the selected parameters was done using genetic algorithm. The parametric optimization led to a considerable improvement in the harvested voltage from the system owing to the high displacement of secondary mass.

  18. 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).

  19. Molecular symmetry group analysis of the low-wavenumber torsions and vibration-torsions in the S1 state and ground state cation of p-xylene: An investigation using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy

    NASA Astrophysics Data System (ADS)

    Gardner, Adrian M.; Tuttle, William D.; Groner, Peter; Wright, Timothy G.

    2017-03-01

    For the first time, a molecular symmetry group (MSG) analysis has been undertaken in the investigation of the electronic spectroscopy of p-xylene (p-dimethylbenzene). Torsional and vibration-torsional (vibtor) levels in the S1 state and ground state of the cation of p-xylene are investigated using resonance-enhanced multiphoton ionization (REMPI) and zero-kinetic-energy (ZEKE) spectroscopy. In the present work, we concentrate on the 0-350 cm-1 region, where there are a number of torsional and vibtor bands and we discuss the assignment of this region. In Paper II [W. D. Tuttle et al., J. Chem. Phys. 146, 124309 (2017)], we examine the 350-600 cm-1 region where vibtor levels are observed as part of a Fermi resonance. The similarity of much of the observed spectral activity to that in the related substituted benzenes, toluene and para-fluorotoluene, is striking, despite the different symmetries. The discussion necessitates a consideration of the MSG of p-xylene, which has been designated G72, but we shall also designate [{3,3}]D2h and we include the symmetry operations, character table, and direct product table for this. We also discuss the symmetries of the internal rotor (torsional) levels and the selection rules for the particular electronic transition of p-xylene investigated here.

  20. Smart nanocoated structure for energy harvesting at low frequency vibration

    NASA Astrophysics Data System (ADS)

    Sharma, Sudhanshu

    Increasing demands of energy which is cleaner and has an unlimited supply has led development in the field of energy harvesting. Piezoelectric materials can be used as a means of transforming ambient vibrations into electrical energy that can be stored and used to power other devices. With the recent surge of micro scale devices, piezoelectric power generation can provide a convenient alternative to traditional power sources. In this research, a piezoelectric power generator composite prototype was developed to maximize the power output of the system. A lead zirconate titanate (PZT) composite structure was formed and mounted on a cantilever bar and was studied to convert vibration energy of the low range vibrations at 30 Hz--1000 Hz. To improve the performance of the PZT, different coatings were made using different percentage of Ferrofluid (FNP) and Zinc Oxide nanoparticles (ZnO) and binder resin. The optimal coating mixture constituent percentage was based on the performance of the composite structure formed by applying the coating on the PZT. The fabricated PZT power generator composite with an effective volume of 0.062 cm3 produced a maximum of 44.5 μW, or 0.717mW/cm3 at its resonant frequency of 90 Hz. The optimal coating mixture had the composition of 59.9%FNP + 40% ZnO + 1% Resin Binder. The coating utilizes the opto-magneto-electrical properties of ZnO and Magnetic properties of FNP. To further enhance the output, the magneto-electric (ME) effect was increased by subjecting the composite to magnetic field where coating acts as a magnetostrictive material. For the effective volume of 0.0062 cm 3, the composite produced a maximum of 68.5 μW, or 1.11mW/cm 3 at its resonant frequency of 90 Hz at 160 gauss. The optimal coating mixture had the composition of 59.9% FNP + 40% ZnO + 1% Resin Binder. This research also focused on improving the efficiency of solar cells by utilizing the magnetic effect along with gas plasma etching to improve the internal reflection